data_ATP
#
_chem_comp.id ATP
_chem_comp.name "ADENOSINE-5'-TRIPHOSPHATE"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C10 H16 N5 O13 P3"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 507.181
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code ATP
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1B0U
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
ATP PG PG P 0 1 N N N N N N 46.107 45.182 56.950 1.200 -0.226 -6.850 PG ATP 1
ATP O1G O1G O 0 1 N N N N N N 45.779 46.330 56.052 1.740 1.140 -6.672 O1G ATP 2
ATP O2G O2G O 0 1 N N N N N N 47.382 44.497 56.626 2.123 -1.036 -7.891 O2G ATP 3
ATP O3G O3G O 0 1 N N N N N N 45.972 45.530 58.375 -0.302 -0.139 -7.421 O3G ATP 4
ATP PB PB P 0 1 N N R N N N 43.911 43.740 55.655 0.255 -0.130 -4.446 PB ATP 5
ATP O1B O1B O 0 1 N N N N N N 42.975 42.722 55.986 0.810 1.234 -4.304 O1B ATP 6
ATP O2B O2B O 0 1 N N N N N N 43.603 44.767 54.678 -1.231 -0.044 -5.057 O2B ATP 7
ATP O3B O3B O 0 1 N N N N N N 45.041 44.015 56.738 1.192 -0.990 -5.433 O3B ATP 8
ATP PA PA P 0 1 N N R N N N 45.228 42.669 53.257 -0.745 0.068 -2.071 PA ATP 9
ATP O1A O1A O 0 1 N N N N N N 46.380 43.396 52.788 -2.097 0.143 -2.669 O1A ATP 10
ATP O2A O2A O 0 1 N N N N N N 44.183 42.190 52.351 -0.125 1.549 -1.957 O2A ATP 11
ATP O3A O3A O 0 1 N N N N N N 44.917 42.716 54.789 0.203 -0.840 -3.002 O3A ATP 12
ATP "O5'" O5* O 0 1 N N N N N N 46.172 41.568 53.302 -0.844 -0.587 -0.604 "O5'" ATP 13
ATP "C5'" C5* C 0 1 N N N N N N 46.609 40.422 53.542 -1.694 0.260 0.170 "C5'" ATP 14
ATP "C4'" C4* C 0 1 N N R N N N 46.520 38.989 53.364 -1.831 -0.309 1.584 "C4'" ATP 15
ATP "O4'" O4* O 0 1 N N N N N N 46.785 38.908 51.948 -0.542 -0.355 2.234 "O4'" ATP 16
ATP "C3'" C3* C 0 1 N N S N N N 47.808 38.874 54.112 -2.683 0.630 2.465 "C3'" ATP 17
ATP "O3'" O3* O 0 1 N N N N N N 47.713 38.357 55.423 -4.033 0.165 2.534 "O3'" ATP 18
ATP "C2'" C2* C 0 1 N N R N N N 48.719 38.116 53.139 -2.011 0.555 3.856 "C2'" ATP 19
ATP "O2'" O2* O 0 1 N N N N N N 48.632 36.737 53.425 -2.926 0.043 4.827 "O2'" ATP 20
ATP "C1'" C1* C 0 1 N N R N N N 48.133 38.409 51.721 -0.830 -0.418 3.647 "C1'" ATP 21
ATP N9 N9 N 0 1 Y N N N N N 48.846 39.464 50.986 0.332 0.015 4.425 N9 ATP 22
ATP C8 C8 C 0 1 Y N N N N N 48.616 40.842 50.945 1.302 0.879 4.012 C8 ATP 23
ATP N7 N7 N 0 1 Y N N N N N 49.425 41.489 50.165 2.184 1.042 4.955 N7 ATP 24
ATP C5 C5 C 0 1 Y N N N N N 50.232 40.470 49.664 1.833 0.300 6.033 C5 ATP 25
ATP C6 C6 C 0 1 Y N N N N N 51.308 40.466 48.731 2.391 0.077 7.303 C6 ATP 26
ATP N6 N6 N 0 1 N N N N N N 51.721 41.568 48.129 3.564 0.706 7.681 N6 ATP 27
ATP N1 N1 N 0 1 Y N N N N N 51.912 39.274 48.447 1.763 -0.747 8.135 N1 ATP 28
ATP C2 C2 C 0 1 Y N N N N N 51.493 38.151 49.029 0.644 -1.352 7.783 C2 ATP 29
ATP N3 N3 N 0 1 Y N N N N N 50.491 38.016 49.900 0.088 -1.178 6.602 N3 ATP 30
ATP C4 C4 C 0 1 Y N N N N N 49.892 39.253 50.171 0.644 -0.371 5.704 C4 ATP 31
ATP HOG2 2HOG H 0 0 N N N N N N 47.590 43.767 57.197 2.100 -0.546 -8.725 HOG2 ATP 32
ATP HOG3 3HOG H 0 0 N N N N N N 46.180 44.800 58.946 -0.616 -1.048 -7.522 HOG3 ATP 33
ATP HOB2 2HOB H 0 0 N N N N N N 44.228 45.447 54.456 -1.554 -0.952 -5.132 HOB2 ATP 34
ATP HOA2 2HOA H 0 0 N N N N N N 43.423 41.710 52.660 0.752 1.455 -1.563 HOA2 ATP 35
ATP "H5'1" 1H5* H 0 0 N N N N N N 47.666 40.570 53.221 -2.678 0.312 -0.296 "H5'1" ATP 36
ATP "H5'2" 2H5* H 0 0 N N N N N N 46.587 40.459 54.656 -1.263 1.259 0.221 "H5'2" ATP 37
ATP "H4'" H4* H 0 1 N N N N N N 45.665 38.327 53.639 -2.275 -1.304 1.550 "H4'" ATP 38
ATP "H3'" H3* H 0 1 N N N N N N 48.234 39.870 54.375 -2.651 1.649 2.078 "H3'" ATP 39
ATP "HO3'" *HO3 H 0 0 N N N N N N 48.532 38.283 55.898 -4.515 0.788 3.094 "HO3'" ATP 40
ATP "H2'" H2* H 0 1 N N N N N N 49.788 38.422 53.212 -1.646 1.537 4.157 "H2'" ATP 41
ATP "HO2'" *HO2 H 0 0 N N N N N N 49.196 36.267 52.822 -3.667 0.662 4.867 "HO2'" ATP 42
ATP "H1'" H1* H 0 1 N N N N N N 48.203 37.474 51.117 -1.119 -1.430 3.931 "H1'" ATP 43
ATP H8 H8 H 0 1 N N N N N N 47.836 41.390 51.499 1.334 1.357 3.044 H8 ATP 44
ATP HN61 1HN6 H 0 0 N N N N N N 52.491 41.565 47.460 3.938 0.548 8.562 HN61 ATP 45
ATP HN62 2HN6 H 0 0 N N N N N N 51.940 42.252 48.852 4.015 1.303 7.064 HN62 ATP 46
ATP H2 H2 H 0 1 N N N N N N 52.036 37.229 48.759 0.166 -2.014 8.490 H2 ATP 47
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
ATP PG O1G DOUB N N 1
ATP PG O2G SING N N 2
ATP PG O3G SING N N 3
ATP PG O3B SING N N 4
ATP O2G HOG2 SING N N 5
ATP O3G HOG3 SING N N 6
ATP PB O1B DOUB N N 7
ATP PB O2B SING N N 8
ATP PB O3B SING N N 9
ATP PB O3A SING N N 10
ATP O2B HOB2 SING N N 11
ATP PA O1A DOUB N N 12
ATP PA O2A SING N N 13
ATP PA O3A SING N N 14
ATP PA "O5'" SING N N 15
ATP O2A HOA2 SING N N 16
ATP "O5'" "C5'" SING N N 17
ATP "C5'" "C4'" SING N N 18
ATP "C5'" "H5'1" SING N N 19
ATP "C5'" "H5'2" SING N N 20
ATP "C4'" "O4'" SING N N 21
ATP "C4'" "C3'" SING N N 22
ATP "C4'" "H4'" SING N N 23
ATP "O4'" "C1'" SING N N 24
ATP "C3'" "O3'" SING N N 25
ATP "C3'" "C2'" SING N N 26
ATP "C3'" "H3'" SING N N 27
ATP "O3'" "HO3'" SING N N 28
ATP "C2'" "O2'" SING N N 29
ATP "C2'" "C1'" SING N N 30
ATP "C2'" "H2'" SING N N 31
ATP "O2'" "HO2'" SING N N 32
ATP "C1'" N9 SING N N 33
ATP "C1'" "H1'" SING N N 34
ATP N9 C8 SING Y N 35
ATP N9 C4 SING Y N 36
ATP C8 N7 DOUB Y N 37
ATP C8 H8 SING N N 38
ATP N7 C5 SING Y N 39
ATP C5 C6 SING Y N 40
ATP C5 C4 DOUB Y N 41
ATP C6 N6 SING N N 42
ATP C6 N1 DOUB Y N 43
ATP N6 HN61 SING N N 44
ATP N6 HN62 SING N N 45
ATP N1 C2 SING Y N 46
ATP C2 N3 DOUB Y N 47
ATP C2 H2 SING N N 48
ATP N3 C4 SING Y N 49
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
ATP SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
ATP SMILES_CANONICAL CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
ATP SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ATP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
ATP SMILES "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
ATP InChI InChI 1.03 InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
ATP InChIKey InChI 1.03 ZKHQWZAMYRWXGA-KQYNXXCUSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
ATP "SYSTEMATIC NAME" ACDLabs 10.04 "adenosine 5'-(tetrahydrogen triphosphate)"
ATP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ATP 'Create component' 1999-07-08 EBI
ATP 'Modify descriptor' 2011-06-04 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id ATP
_pdbe_chem_comp_drugbank_details.drugbank_id DB00171
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name ATP
_pdbe_chem_comp_drugbank_details.description
'An adenine nucleotide containing three phosphate groups esterified to the sugar moiety. In addition to its crucial roles in metabolism adenosine triphosphate is a neurotransmitter.'
_pdbe_chem_comp_drugbank_details.cas_number 56-65-5
_pdbe_chem_comp_drugbank_details.mechanism_of_action
'ATP is able to store and transport chemical energy within cells. ATP also plays an important role in the synthesis of nucleic acids. ATP can be produced by various cellular processes, most typically in mitochondria by oxidative phosphorylation under the catalytic influence of ATP synthase. The total quantity of ATP in the human body is about 0.1 mole. The energy used by human cells requires the hydrolysis of 200 to 300 moles of ATP daily. This means that each ATP molecule is recycled 2000 to 3000 times during a single day. ATP cannot be stored, hence its consumption must closely follow its synthesis.'
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
ATP "Adenosine 5'-triphosphate" DrugBank ?
ATP 'Adenosine triphosphate' DrugBank ?
ATP "Adenosine-5'-triphosphate" DrugBank ?
ATP ATP DrugBank ?
ATP Atriphos DrugBank 'International brand'
ATP Striadyne DrugBank 'International brand'
#
_pdbe_chem_comp_drugbank_classification.comp_id ATP
_pdbe_chem_comp_drugbank_classification.drugbank_id DB00171
_pdbe_chem_comp_drugbank_classification.parent 'Purine ribonucleoside triphosphates'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Purine nucleotides'
_pdbe_chem_comp_drugbank_classification.superclass 'Nucleosides, nucleotides, and analogues'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group  linked to the ribose moiety.'
#
loop_
_pdbe_chem_comp_drugbank_targets.comp_id
_pdbe_chem_comp_drugbank_targets.drugbank_id
_pdbe_chem_comp_drugbank_targets.name
_pdbe_chem_comp_drugbank_targets.organism
_pdbe_chem_comp_drugbank_targets.uniprot_id
_pdbe_chem_comp_drugbank_targets.pharmacologically_active
_pdbe_chem_comp_drugbank_targets.ordinal
ATP DB00171 'Tyrosine-protein kinase ABL1' Humans P00519 yes 1
ATP DB00171 'ATP-binding cassette sub-family C member 6' Humans O95255 unknown 2
ATP DB00171 'ATP-binding cassette sub-family C member 4' Humans O15439 unknown 3
ATP DB00171 'Multidrug resistance-associated protein 1' Humans P33527 unknown 4
ATP DB00171 'Cystic fibrosis transmembrane conductance regulator' Humans P13569 unknown 5
ATP DB00171 'Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform' Humans P42336 unknown 6
ATP DB00171 'Casein kinase II subunit alpha' Humans P68400 unknown 7
ATP DB00171 'Casein kinase II subunit beta' Humans P67870 unknown 8
ATP DB00171 'P2Y purinoceptor 11' Humans Q96G91 unknown 9
ATP DB00171 'Serine/threonine-protein phosphatase 5' Humans P53041 unknown 10
ATP DB00171 'Tyrosine-protein kinase ABL2' Humans P42684 unknown 11
ATP DB00171 'Phospholipid-transporting ATPase ABCA1' Humans O95477 unknown 12
ATP DB00171 'Acetyl-coenzyme A synthetase, cytoplasmic' Humans Q9NR19 unknown 13
ATP DB00171 'ALK tyrosine kinase receptor' Humans Q9UM73 unknown 14
ATP DB00171 'NEDD8-activating enzyme E1 regulatory subunit' Humans Q13564 unknown 15
ATP DB00171 "5'-AMP-activated protein kinase catalytic subunit alpha-1" Humans Q13131 unknown 16
ATP DB00171 'Serine/threonine-protein kinase A-Raf' Humans P10398 unknown 17
ATP DB00171 'Activin receptor type-1-like' Humans P37023 unknown 18
ATP DB00171 'Long-chain-fatty-acid--CoA ligase 1' Humans P33121 unknown 19
ATP DB00171 "Cytosolic purine 5'-nucleotidase" Humans P49902 unknown 20
ATP DB00171 'ATPase GET3' Humans O43681 unknown 21
ATP DB00171 'ATP-binding cassette sub-family C member 9' Humans O60706 unknown 22
ATP DB00171 'RAC-alpha serine/threonine-protein kinase' Humans P31749 unknown 23
ATP DB00171 'Beta-adrenergic receptor kinase 1' Humans P25098 unknown 24
ATP DB00171 'Apoptotic protease-activating factor 1' Humans O14727 unknown 25
ATP DB00171 'Acetyl-coenzyme A synthetase 2-like, mitochondrial' Humans Q9NUB1 unknown 26
ATP DB00171 'Activin receptor type-1B' Humans P36896 unknown 27
ATP DB00171 'Activin receptor type-1' Humans Q04771 unknown 28
ATP DB00171 'Bile salt export pump' Humans O95342 unknown 29
ATP DB00171 'Asparagine synthetase [glutamine-hydrolyzing]' Humans P08243 unknown 30
ATP DB00171 'Cyclin-dependent kinase 15' Humans Q96Q40 unknown 31
ATP DB00171 'ADP/ATP translocase 1' Humans P12235 unknown 32
ATP DB00171 'ATP-binding cassette sub-family C member 8' Humans Q09428 unknown 33
ATP DB00171 'Argininosuccinate synthase' Humans P00966 unknown 34
ATP DB00171 'Mitochondrial inner membrane m-AAA protease component AFG3L2' Humans Q9Y4W6 unknown 35
ATP DB00171 'G protein-coupled receptor kinase 3' Humans P35626 unknown 36
ATP DB00171 'Anti-Muellerian hormone type-2 receptor' Humans Q16671 unknown 37
ATP DB00171 'Activated CDC42 kinase 1' Humans Q07912 unknown 38
ATP DB00171 'Adenylate cyclase type 1' Humans Q08828 unknown 39
ATP DB00171 'ATP-dependent translocase ABCB1' Humans P08183 unknown 40
ATP DB00171 'ATP-binding cassette sub-family G member 1' Humans P45844 unknown 41
ATP DB00171 'ATP-binding cassette sub-family C member 2' Humans Q92887 unknown 42
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
ATP PG P 8.660 7.728 1
ATP O1G O 8.199 9.155 2
ATP O2G O 10.088 8.189 3
ATP O3G O 7.233 7.267 4
ATP PB P 8.116 5.188 5
ATP O1B O 7.003 6.193 6
ATP O2B O 9.229 4.182 7
ATP O3B O 9.121 6.301 8
ATP PA P 7.571 2.647 9
ATP O1A O 8.998 3.108 10
ATP O2A O 6.144 2.186 11
ATP O3A O 7.110 4.075 12
ATP "O5'" O 8.032 1.220 13
ATP "C5'" C 7.027 0.107 14
ATP "C4'" C 7.487 -1.320 15
ATP "O4'" O 6.604 -2.532 16
ATP "C3'" C 8.913 -1.786 17
ATP "O3'" O 10.129 -0.907 18
ATP "C2'" C 8.911 -3.287 19
ATP "O2'" O 10.123 -4.170 20
ATP "C1'" C 7.483 -3.748 21
ATP N9 N 7.018 -5.173 22
ATP C8 C 7.893 -6.380 23
ATP N7 N 7.018 -7.588 24
ATP C5 C 5.598 -7.130 25
ATP C6 C 4.299 -7.880 26
ATP N6 N 4.299 -9.380 27
ATP N1 N 3.000 -7.130 28
ATP C2 C 3.000 -5.630 29
ATP N3 N 4.299 -4.880 30
ATP C4 C 5.598 -5.630 31
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
ATP PG O1G DOUBLE NONE 1
ATP PG O2G SINGLE NONE 2
ATP PG O3G SINGLE NONE 3
ATP PG O3B SINGLE NONE 4
ATP PB O1B DOUBLE NONE 5
ATP PB O2B SINGLE BEGINDASH 6
ATP PB O3B SINGLE NONE 7
ATP PB O3A SINGLE NONE 8
ATP PA O1A DOUBLE NONE 9
ATP PA O2A SINGLE BEGINDASH 10
ATP PA O3A SINGLE NONE 11
ATP PA "O5'" SINGLE NONE 12
ATP "O5'" "C5'" SINGLE NONE 13
ATP "C4'" "C5'" SINGLE BEGINDASH 14
ATP "C4'" "O4'" SINGLE NONE 15
ATP "C4'" "C3'" SINGLE NONE 16
ATP "O4'" "C1'" SINGLE NONE 17
ATP "C3'" "O3'" SINGLE BEGINWEDGE 18
ATP "C3'" "C2'" SINGLE NONE 19
ATP "C2'" "O2'" SINGLE BEGINWEDGE 20
ATP "C2'" "C1'" SINGLE NONE 21
ATP "C1'" N9 SINGLE BEGINDASH 22
ATP N9 C8 SINGLE NONE 23
ATP N9 C4 SINGLE NONE 24
ATP C8 N7 DOUBLE NONE 25
ATP N7 C5 SINGLE NONE 26
ATP C5 C6 SINGLE NONE 27
ATP C5 C4 DOUBLE NONE 28
ATP C6 N6 SINGLE NONE 29
ATP C6 N1 DOUBLE NONE 30
ATP N1 C2 SINGLE NONE 31
ATP C2 N3 DOUBLE NONE 32
ATP N3 C4 SINGLE NONE 33
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
ATP MurckoScaffold S1 scaffold 'c1ncc2ncn([C@H]3CCCO3)c2n1' InChI=1S/C9H10N4O/c1-2-8(14-3-1)13-6-12-7-4-10-5-11-9(7)13/h4-6,8H,1-3H2/t8-/m1/s1 DAKONNSVCLKUJN-MRVPVSSYSA-N
ATP adenine F1 fragment 'Nc1ncnc2nc[nH]c12' InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N
ATP imidazole F2 fragment 'c1c[nH]cn1' InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) RAXXELZNTBOGNW-UHFFFAOYSA-N
ATP phosphate F3 fragment O=P(O)(O)O InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) NBIIXXVUZAFLBC-UHFFFAOYSA-N
ATP purine F4 fragment 'c1ncc2[nH]cnc2n1' InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N
ATP pyrimidine F5 fragment c1cncnc1 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H CZPWVGJYEJSRLH-UHFFFAOYSA-N
ATP ribose F6 fragment OCC1OCC(O)C1O InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2 KZVAAIRBJJYZOW-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
ATP "C4'" S1 1
ATP "O4'" S1 1
ATP "C3'" S1 1
ATP "C2'" S1 1
ATP "C1'" S1 1
ATP N9 S1 1
ATP C8 S1 1
ATP N7 S1 1
ATP C5 S1 1
ATP C6 S1 1
ATP N1 S1 1
ATP C2 S1 1
ATP N3 S1 1
ATP C4 S1 1
ATP N1 F1 1
ATP C6 F1 1
ATP C5 F1 1
ATP C4 F1 1
ATP N3 F1 1
ATP C2 F1 1
ATP N9 F1 1
ATP C8 F1 1
ATP N7 F1 1
ATP N6 F1 1
ATP C5 F2 1
ATP C4 F2 1
ATP N9 F2 1
ATP C8 F2 1
ATP N7 F2 1
ATP O2G F3 1
ATP PG F3 1
ATP O1G F3 1
ATP O3G F3 1
ATP O3B F3 1
ATP O2B F3 2
ATP PB F3 2
ATP O1B F3 2
ATP O3B F3 2
ATP O3A F3 2
ATP O2A F3 3
ATP PA F3 3
ATP O1A F3 3
ATP O3A F3 3
ATP "O5'" F3 3
ATP N7 F4 1
ATP C8 F4 1
ATP N9 F4 1
ATP C4 F4 1
ATP C5 F4 1
ATP C6 F4 1
ATP N1 F4 1
ATP C2 F4 1
ATP N3 F4 1
ATP C5 F5 1
ATP C6 F5 1
ATP N1 F5 1
ATP C2 F5 1
ATP N3 F5 1
ATP C4 F5 1
ATP "C2'" F6 1
ATP "C3'" F6 1
ATP "C4'" F6 1
ATP "O4'" F6 1
ATP "C1'" F6 1
ATP "C5'" F6 1
ATP "O5'" F6 1
ATP "O3'" F6 1
ATP "O2'" F6 1
#
_pdbe_chem_comp_rdkit_properties.comp_id ATP
_pdbe_chem_comp_rdkit_properties.exactmw 506.996
_pdbe_chem_comp_rdkit_properties.amw 507.182
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 18
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 8
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 15
_pdbe_chem_comp_rdkit_properties.NumHBD 7
_pdbe_chem_comp_rdkit_properties.NumHBA 18
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 31
_pdbe_chem_comp_rdkit_properties.NumAtoms 47
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 21
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.500
_pdbe_chem_comp_rdkit_properties.NumRings 3
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 2
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 2
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 6
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 194.334
_pdbe_chem_comp_rdkit_properties.tpsa 279.130
_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.438
_pdbe_chem_comp_rdkit_properties.CrippenMR 92.446
_pdbe_chem_comp_rdkit_properties.chi0v 16.568
_pdbe_chem_comp_rdkit_properties.chi1v 11.329
_pdbe_chem_comp_rdkit_properties.chi2v 6.383
_pdbe_chem_comp_rdkit_properties.chi3v 6.383
_pdbe_chem_comp_rdkit_properties.chi4v 4.524
_pdbe_chem_comp_rdkit_properties.chi0n 29.885
_pdbe_chem_comp_rdkit_properties.chi1n 14.291
_pdbe_chem_comp_rdkit_properties.chi2n 2.868
_pdbe_chem_comp_rdkit_properties.chi3n 2.868
_pdbe_chem_comp_rdkit_properties.chi4n 1.848
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.360
_pdbe_chem_comp_rdkit_properties.kappa1 10.712
_pdbe_chem_comp_rdkit_properties.kappa2 8.532
_pdbe_chem_comp_rdkit_properties.kappa3 5.714
_pdbe_chem_comp_rdkit_properties.Phi 2.948
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
ATP UniChem ChEMBL CHEMBL14249
ATP UniChem DrugBank DB00171
ATP UniChem 'Guide to Pharmacology' 1713
ATP UniChem 'KEGG LIGAND' C00002
ATP UniChem ChEBI 15422
ATP UniChem ZINC ZINC000004261765
ATP UniChem eMolecules 1934325
ATP UniChem fdasrs 8L70Q75FXE
ATP UniChem SureChEMBL SCHEMBL8979
ATP UniChem PharmGKB PA164743471
ATP UniChem HMDB HMDB0000538
ATP UniChem NMRShiftDB 60020985
ATP UniChem ACTor 10168-83-9
ATP UniChem Nikkaji J10.680A
ATP UniChem BindingDb 2
ATP UniChem DrugCentral 91
ATP UniChem MetaboLights MTBLC15422
ATP UniChem BRENDA 12415
ATP UniChem BRENDA 21348
ATP UniChem BRENDA 23575
ATP UniChem BRENDA 3789
ATP UniChem BRENDA 4
ATP UniChem BRENDA 4781
ATP UniChem BRENDA 72085
ATP UniChem BRENDA 90940
ATP UniChem BRENDA 90970
ATP UniChem BRENDA 91792
ATP UniChem BRENDA 92425
ATP UniChem BRENDA 96166
ATP UniChem BRENDA 96167
ATP UniChem ChemicalBook CB0712934
ATP UniChem DailyMed 'ADENOSINE TRIPHOSPHATE'
ATP UniChem ClinicalTrials 'ADENOSINE TRIPHOSPHATE'
ATP UniChem rxnorm 'ADENOSINE TRIPHOSPHATE'
ATP UniChem rxnorm 'ADENOSINE TRIPHOSPHATE DISODIUM'
ATP UniChem MedChemExpress HY-B2176
ATP UniChem 'Probes And Drugs' PD010189
ATP UniChem 'EPA CompTox Dashboard' DTXSID6022559
ATP UniChem 'PubChem TPHARMA' 14860194
ATP UniChem 'PubChem TPHARMA' 14909131
ATP UniChem PubChem 5957
ATP UniChem BindingDb 50366480
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
ATP PG 7.650 1.452 1.592 ETKDGv3 1
ATP O1G 9.028 1.620 0.994 ETKDGv3 2
ATP O2G 7.072 2.975 2.055 ETKDGv3 3
ATP O3G 7.773 0.441 2.946 ETKDGv3 4
ATP PB 5.164 0.347 1.160 ETKDGv3 5
ATP O1B 5.398 -0.835 2.076 ETKDGv3 6
ATP O2B 4.554 1.652 2.053 ETKDGv3 7
ATP O3B 6.630 0.775 0.408 ETKDGv3 8
ATP PA 2.544 -0.349 0.648 ETKDGv3 9
ATP O1A 1.980 0.967 1.138 ETKDGv3 10
ATP O2A 2.662 -1.435 1.943 ETKDGv3 11
ATP O3A 4.068 -0.094 -0.068 ETKDGv3 12
ATP "O5'" 1.508 -0.993 -0.545 ETKDGv3 13
ATP "C5'" 0.272 -1.304 0.055 ETKDGv3 14
ATP "C4'" -0.711 -1.793 -1.014 ETKDGv3 15
ATP "O4'" -1.905 -2.215 -0.396 ETKDGv3 16
ATP "C3'" -1.061 -0.708 -2.028 ETKDGv3 17
ATP "O3'" -0.164 -0.698 -3.109 ETKDGv3 18
ATP "C2'" -2.455 -1.104 -2.463 ETKDGv3 19
ATP "O2'" -2.455 -1.828 -3.672 ETKDGv3 20
ATP "C1'" -2.964 -1.966 -1.297 ETKDGv3 21
ATP N9 -4.058 -1.298 -0.593 ETKDGv3 22
ATP C8 -5.419 -1.220 -1.042 ETKDGv3 23
ATP N7 -6.076 -0.206 -0.558 ETKDGv3 24
ATP C5 -5.126 0.466 0.260 ETKDGv3 25
ATP C6 -5.237 1.770 0.925 ETKDGv3 26
ATP N6 -6.475 2.478 0.972 ETKDGv3 27
ATP N1 -4.162 2.274 1.471 ETKDGv3 28
ATP C2 -2.892 1.577 1.417 ETKDGv3 29
ATP N3 -2.796 0.422 0.813 ETKDGv3 30
ATP C4 -3.973 -0.145 0.227 ETKDGv3 31
ATP HOG2 7.698 3.281 2.758 ETKDGv3 32
ATP HOG3 7.143 0.821 3.609 ETKDGv3 33
ATP HOB2 4.414 2.370 1.385 ETKDGv3 34
ATP HOA2 2.971 -2.282 1.533 ETKDGv3 35
ATP "H5'1" -0.167 -0.417 0.567 ETKDGv3 36
ATP "H5'2" 0.402 -2.122 0.798 ETKDGv3 37
ATP "H4'" -0.261 -2.668 -1.536 ETKDGv3 38
ATP "H3'" -1.110 0.296 -1.540 ETKDGv3 39
ATP "HO3'" 0.592 -0.110 -2.848 ETKDGv3 40
ATP "H2'" -3.079 -0.193 -2.605 ETKDGv3 41
ATP "HO2'" -1.898 -2.641 -3.546 ETKDGv3 42
ATP "H1'" -3.339 -2.945 -1.671 ETKDGv3 43
ATP H8 -5.856 -1.919 -1.743 ETKDGv3 44
ATP HN61 -7.334 2.077 0.536 ETKDGv3 45
ATP HN62 -6.534 3.407 1.445 ETKDGv3 46
ATP H2 -2.015 2.021 1.868 ETKDGv3 47
#