data_ADP
#
_chem_comp.id ADP
_chem_comp.name "ADENOSINE-5'-DIPHOSPHATE"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C10 H15 N5 O10 P2"
_chem_comp.mon_nstd_parent_comp_id A
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2025-01-22
_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 427.201
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code ADP
_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 1PHP
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
_chem_comp.pdbx_pcm Y
#
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
ADP PB PB P 0 1 N N N N N N 44.669 2.928 38.556 1.162 -0.221 -5.685 PB ADP 1
ADP O1B O1B O 0 1 N N N N N N 46.021 3.508 38.317 1.725 1.133 -5.492 O1B ADP 2
ADP O2B O2B O 0 1 N N N N N N 43.709 3.812 37.905 2.190 -1.112 -6.546 O2B ADP 3
ADP O3B O3B O 0 1 N N N N N N 44.459 1.449 38.382 -0.240 -0.113 -6.467 O3B ADP 4
ADP PA PA P 0 1 N N S N N N 43.230 2.955 41.110 -0.105 0.025 -3.446 PA ADP 5
ADP O1A O1A O 0 1 N N N N N N 41.975 3.497 40.573 0.476 1.376 -3.288 O1A ADP 6
ADP O2A O2A O 0 1 N N N N N N 42.962 1.501 41.401 -1.487 0.129 -4.266 O2A ADP 7
ADP O3A O3A O 0 1 N N N N N N 44.522 3.210 40.212 0.925 -0.913 -4.250 O3A ADP 8
ADP "O5'" O5* O 0 1 N N N N N N 43.462 3.832 42.407 -0.389 -0.609 -1.994 "O5'" ADP 9
ADP "C5'" C5* C 0 1 N N N N N N 43.735 5.246 42.335 -1.307 0.264 -1.333 "C5'" ADP 10
ADP "C4'" C4* C 0 1 N N R N N N 43.095 5.810 43.626 -1.620 -0.284 0.059 "C4'" ADP 11
ADP "O4'" O4* O 0 1 N N N N N N 43.764 5.261 44.779 -0.417 -0.348 0.857 "O4'" ADP 12
ADP "C3'" C3* C 0 1 N N S N N N 43.337 7.325 43.617 -2.550 0.683 0.825 "C3'" ADP 13
ADP "O3'" O3* O 0 1 N N N N N N 42.056 7.988 43.560 -3.907 0.245 0.739 "O3'" ADP 14
ADP "C2'" C2* C 0 1 N N R N N N 43.946 7.593 45.083 -2.047 0.611 2.286 "C2'" ADP 15
ADP "O2'" O2* O 0 1 N N N N N N 43.554 8.726 45.877 -3.080 0.129 3.148 "O2'" ADP 16
ADP "C1'" C1* C 0 1 N N R N N N 43.613 6.275 45.813 -0.871 -0.388 2.227 "C1'" ADP 17
ADP N9 N9 N 0 1 Y N N N N N 44.375 5.781 46.991 0.201 0.031 3.132 N9 ADP 18
ADP C8 C8 C 0 1 Y N N N N N 45.711 5.486 47.062 1.231 0.870 2.827 C8 ADP 19
ADP N7 N7 N 0 1 Y N N N N N 46.202 5.379 48.282 2.000 1.027 3.865 N7 ADP 20
ADP C5 C5 C 0 1 Y N N N N N 45.067 5.597 49.064 1.509 0.305 4.902 C5 ADP 21
ADP C6 C6 C 0 1 Y N N N N N 44.883 5.623 50.499 1.910 0.087 6.231 C6 ADP 22
ADP N6 N6 N 0 1 N N N N N N 45.912 5.433 51.325 3.044 0.697 6.738 N6 ADP 23
ADP N1 N1 N 0 1 Y N N N N N 43.626 5.852 50.896 1.171 -0.714 6.991 N1 ADP 24
ADP C2 C2 C 0 1 Y N N N N N 42.590 6.076 50.067 0.088 -1.300 6.516 C2 ADP 25
ADP N3 N3 N 0 1 Y N N N N N 42.675 6.067 48.735 -0.321 -1.130 5.277 N3 ADP 26
ADP C4 C4 C 0 1 Y N N N N N 43.951 5.821 48.304 0.353 -0.346 4.442 C4 ADP 27
ADP HOB2 2HOB H 0 0 N N N N N N 42.847 3.442 38.057 2.304 -0.664 -7.396 HOB2 ADP 28
ADP HOB3 3HOB H 0 0 N N N N N N 43.597 1.079 38.534 -0.572 -1.016 -6.571 HOB3 ADP 29
ADP HOA2 2HOA H 0 0 N N N N N N 43.773 1.150 41.748 -1.833 -0.770 -4.346 HOA2 ADP 30
ADP "H5'1" 1H5* H 0 0 N N N N N N 44.812 5.500 42.206 -2.227 0.330 -1.913 "H5'1" ADP 31
ADP "H5'2" 2H5* H 0 0 N N N N N N 43.385 5.735 41.396 -0.862 1.255 -1.242 "H5'2" ADP 32
ADP "H4'" H4* H 0 1 N N N N N N 42.010 5.556 43.668 -2.078 -1.270 -0.015 "H4'" ADP 33
ADP "H3'" H3* H 0 1 N N N N N N 43.978 7.672 42.773 -2.451 1.696 0.435 "H3'" ADP 34
ADP "HO3'" *HO3 H 0 0 N N N N N N 42.205 8.926 43.554 -4.439 0.884 1.233 "HO3'" ADP 35
ADP "H2'" H2* H 0 1 N N N N N N 45.014 7.879 44.941 -1.699 1.589 2.618 "H2'" ADP 36
ADP "HO2'" *HO2 H 0 0 N N N N N N 43.913 8.884 46.742 -3.807 0.764 3.094 "HO2'" ADP 37
ADP "H1'" H1* H 0 1 N N N N N N 42.621 6.482 46.279 -1.212 -1.391 2.485 "H1'" ADP 38
ADP H8 H8 H 0 1 N N N N N N 46.358 5.341 46.181 1.387 1.335 1.865 H8 ADP 39
ADP HN61 1HN6 H 0 0 N N N N N N 45.782 5.451 52.336 3.308 0.542 7.658 HN61 ADP 40
ADP HN62 2HN6 H 0 0 N N N N N N 46.639 6.107 51.086 3.577 1.277 6.172 HN62 ADP 41
ADP H2 H2 H 0 1 N N N N N N 41.601 6.281 50.510 -0.482 -1.944 7.169 H2 ADP 42
#
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
ADP PB O1B DOUB N N 1
ADP PB O2B SING N N 2
ADP PB O3B SING N N 3
ADP PB O3A SING N N 4
ADP O2B HOB2 SING N N 5
ADP O3B HOB3 SING N N 6
ADP PA O1A DOUB N N 7
ADP PA O2A SING N N 8
ADP PA O3A SING N N 9
ADP PA "O5'" SING N N 10
ADP O2A HOA2 SING N N 11
ADP "O5'" "C5'" SING N N 12
ADP "C5'" "C4'" SING N N 13
ADP "C5'" "H5'1" SING N N 14
ADP "C5'" "H5'2" SING N N 15
ADP "C4'" "O4'" SING N N 16
ADP "C4'" "C3'" SING N N 17
ADP "C4'" "H4'" SING N N 18
ADP "O4'" "C1'" SING N N 19
ADP "C3'" "O3'" SING N N 20
ADP "C3'" "C2'" SING N N 21
ADP "C3'" "H3'" SING N N 22
ADP "O3'" "HO3'" SING N N 23
ADP "C2'" "O2'" SING N N 24
ADP "C2'" "C1'" SING N N 25
ADP "C2'" "H2'" SING N N 26
ADP "O2'" "HO2'" SING N N 27
ADP "C1'" N9 SING N N 28
ADP "C1'" "H1'" SING N N 29
ADP N9 C8 SING Y N 30
ADP N9 C4 SING Y N 31
ADP C8 N7 DOUB Y N 32
ADP C8 H8 SING N N 33
ADP N7 C5 SING Y N 34
ADP C5 C6 SING Y N 35
ADP C5 C4 DOUB Y N 36
ADP C6 N6 SING N N 37
ADP C6 N1 DOUB Y N 38
ADP N6 HN61 SING N N 39
ADP N6 HN62 SING N N 40
ADP N1 C2 SING Y N 41
ADP C2 N3 DOUB Y N 42
ADP C2 H2 SING N N 43
ADP N3 C4 SING Y N 44
#
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
ADP SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O"
ADP SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O"
ADP SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O"
ADP 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)OP(=O)(O)O)O)O)N"
ADP SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N"
ADP InChI InChI 1.03 "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1"
ADP InChIKey InChI 1.03 XTWYTFMLZFPYCI-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
ADP "SYSTEMATIC NAME" ACDLabs 10.04
;adenosine 5'-(trihydrogen diphosphate)
;
ADP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 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
ADP 'Create component' 1999-07-08 RCSB
ADP 'Modify descriptor' 2011-06-04 RCSB
ADP 'Modify PCM' 2025-01-22 PDBE
#
loop_
_pdbx_chem_comp_pcm.pcm_id
_pdbx_chem_comp_pcm.comp_id
_pdbx_chem_comp_pcm.modified_residue_id
_pdbx_chem_comp_pcm.type
_pdbx_chem_comp_pcm.category
_pdbx_chem_comp_pcm.position
_pdbx_chem_comp_pcm.polypeptide_position
_pdbx_chem_comp_pcm.comp_id_linking_atom
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
1 ADP LYS None 'Covalent chemical modification' 'Amino-acid side chain' 'Any position' O3B NZ ? ?
2 ADP GLY None 'Covalent chemical modification' 'Amino-acid side chain' 'Any position' O1B N ? ?
#
_pdbe_chem_comp_drugbank_details.comp_id ADP
_pdbe_chem_comp_drugbank_details.drugbank_id DB16833
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Adenosine disphosphate'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 58-64-0
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
_pdbe_chem_comp_synonyms.comp_id ADP
_pdbe_chem_comp_synonyms.name ADP
_pdbe_chem_comp_synonyms.provenance DrugBank
_pdbe_chem_comp_synonyms.type ?
#
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
ADP DB16833 'P2Y purinoceptor 6' Humans Q15077 yes 1
ADP DB16833 'Transient receptor potential cation channel subfamily M member 4' Humans Q8TD43 yes 2
ADP DB16833 'P2Y purinoceptor 12' Humans Q9H244 yes 3
#
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
ADP PB P 8.116 6.518 1
ADP O1B O 9.121 7.630 2
ADP O2B O 7.003 7.523 3
ADP O3B O 9.229 5.512 4
ADP PA P 7.571 3.977 5
ADP O1A O 8.998 4.438 6
ADP O2A O 6.144 3.516 7
ADP O3A O 7.110 5.404 8
ADP "O5'" O 8.032 2.550 9
ADP "C5'" C 7.027 1.437 10
ADP "C4'" C 7.487 0.009 11
ADP "O4'" O 6.604 -1.203 12
ADP "C3'" C 8.913 -0.457 13
ADP "O3'" O 10.129 0.423 14
ADP "C2'" C 8.911 -1.957 15
ADP "O2'" O 10.123 -2.840 16
ADP "C1'" C 7.483 -2.418 17
ADP N9 N 7.018 -3.843 18
ADP C8 C 7.893 -5.051 19
ADP N7 N 7.018 -6.258 20
ADP C5 C 5.598 -5.801 21
ADP C6 C 4.299 -6.551 22
ADP N6 N 4.299 -8.050 23
ADP N1 N 3.000 -5.801 24
ADP C2 C 3.000 -4.301 25
ADP N3 N 4.299 -3.550 26
ADP C4 C 5.598 -4.301 27
#
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
ADP PB O1B DOUBLE NONE 1
ADP PB O2B SINGLE NONE 2
ADP PB O3B SINGLE NONE 3
ADP PB O3A SINGLE NONE 4
ADP PA O1A DOUBLE NONE 5
ADP PA O2A SINGLE BEGINWEDGE 6
ADP PA O3A SINGLE NONE 7
ADP PA "O5'" SINGLE NONE 8
ADP "O5'" "C5'" SINGLE NONE 9
ADP "C4'" "C5'" SINGLE BEGINDASH 10
ADP "C4'" "O4'" SINGLE NONE 11
ADP "C4'" "C3'" SINGLE NONE 12
ADP "O4'" "C1'" SINGLE NONE 13
ADP "C3'" "O3'" SINGLE BEGINWEDGE 14
ADP "C3'" "C2'" SINGLE NONE 15
ADP "C2'" "O2'" SINGLE BEGINWEDGE 16
ADP "C2'" "C1'" SINGLE NONE 17
ADP "C1'" N9 SINGLE BEGINDASH 18
ADP N9 C8 SINGLE NONE 19
ADP N9 C4 SINGLE NONE 20
ADP C8 N7 DOUBLE NONE 21
ADP N7 C5 SINGLE NONE 22
ADP C5 C6 SINGLE NONE 23
ADP C5 C4 DOUBLE NONE 24
ADP C6 N6 SINGLE NONE 25
ADP C6 N1 DOUBLE NONE 26
ADP N1 C2 SINGLE NONE 27
ADP C2 N3 DOUBLE NONE 28
ADP N3 C4 SINGLE NONE 29
#
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
ADP 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
ADP 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
ADP imidazole F2 fragment 'c1c[nH]cn1' InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) RAXXELZNTBOGNW-UHFFFAOYSA-N
ADP 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
ADP 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
ADP pyrimidine F5 fragment c1cncnc1 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H CZPWVGJYEJSRLH-UHFFFAOYSA-N
ADP 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
ADP "C4'" S1 1
ADP "O4'" S1 1
ADP "C3'" S1 1
ADP "C2'" S1 1
ADP "C1'" S1 1
ADP N9 S1 1
ADP C8 S1 1
ADP N7 S1 1
ADP C5 S1 1
ADP C6 S1 1
ADP N1 S1 1
ADP C2 S1 1
ADP N3 S1 1
ADP C4 S1 1
ADP N1 F1 1
ADP C6 F1 1
ADP C5 F1 1
ADP C4 F1 1
ADP N3 F1 1
ADP C2 F1 1
ADP N9 F1 1
ADP C8 F1 1
ADP N7 F1 1
ADP N6 F1 1
ADP C5 F2 1
ADP C4 F2 1
ADP N9 F2 1
ADP C8 F2 1
ADP N7 F2 1
ADP O2B F3 1
ADP PB F3 1
ADP O1B F3 1
ADP O3B F3 1
ADP O3A F3 1
ADP O2A F3 2
ADP PA F3 2
ADP O1A F3 2
ADP O3A F3 2
ADP "O5'" F3 2
ADP N7 F4 1
ADP C8 F4 1
ADP N9 F4 1
ADP C4 F4 1
ADP C5 F4 1
ADP C6 F4 1
ADP N1 F4 1
ADP C2 F4 1
ADP N3 F4 1
ADP C5 F5 1
ADP C6 F5 1
ADP N1 F5 1
ADP C2 F5 1
ADP N3 F5 1
ADP C4 F5 1
ADP "C2'" F6 1
ADP "C3'" F6 1
ADP "C4'" F6 1
ADP "O4'" F6 1
ADP "C1'" F6 1
ADP "C5'" F6 1
ADP "O5'" F6 1
ADP "O3'" F6 1
ADP "O2'" F6 1
#
_pdbe_chem_comp_rdkit_properties.comp_id ADP
_pdbe_chem_comp_rdkit_properties.exactmw 427.029
_pdbe_chem_comp_rdkit_properties.amw 427.203
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 15
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 7
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 12
_pdbe_chem_comp_rdkit_properties.NumHBD 6
_pdbe_chem_comp_rdkit_properties.NumHBA 15
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 27
_pdbe_chem_comp_rdkit_properties.NumAtoms 42
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17
_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 5
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 171.385
_pdbe_chem_comp_rdkit_properties.tpsa 232.600
_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.555
_pdbe_chem_comp_rdkit_properties.CrippenMR 81.535
_pdbe_chem_comp_rdkit_properties.chi0v 14.002
_pdbe_chem_comp_rdkit_properties.chi1v 9.138
_pdbe_chem_comp_rdkit_properties.chi2v 4.583
_pdbe_chem_comp_rdkit_properties.chi3v 4.583
_pdbe_chem_comp_rdkit_properties.chi4v 3.019
_pdbe_chem_comp_rdkit_properties.chi0n 27.213
_pdbe_chem_comp_rdkit_properties.chi1n 13.153
_pdbe_chem_comp_rdkit_properties.chi2n 2.668
_pdbe_chem_comp_rdkit_properties.chi3n 2.668
_pdbe_chem_comp_rdkit_properties.chi4n 1.711
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.510
_pdbe_chem_comp_rdkit_properties.kappa1 8.468
_pdbe_chem_comp_rdkit_properties.kappa2 7.145
_pdbe_chem_comp_rdkit_properties.kappa3 4.329
_pdbe_chem_comp_rdkit_properties.Phi 2.241
#
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
ADP UniChem ChEMBL CHEMBL14830
ADP UniChem DrugBank DB16833
ADP UniChem 'Guide to Pharmacology' 1712
ADP UniChem 'KEGG LIGAND' C00008
ADP UniChem ChEBI 16761
ADP UniChem ZINC ZINC000012360703
ADP UniChem eMolecules 474954
ADP UniChem fdasrs 61D2G4IYVH
ADP UniChem HMDB HMDB0001341
ADP UniChem NMRShiftDB 60020992
ADP UniChem ACTor 18389-49-6
ADP UniChem Nikkaji J10.683F
ADP UniChem BindingDb 31995
ADP UniChem BindingDb 50368125
ADP UniChem 'EPA CompTox Dashboard' DTXSID60883210
ADP UniChem MetaboLights MTBLC16761
ADP UniChem BRENDA 13
ADP UniChem BRENDA 13638
ADP UniChem BRENDA 215293
ADP UniChem BRENDA 23600
ADP UniChem BRENDA 2539
ADP UniChem BRENDA 58917
ADP UniChem BRENDA 7140
ADP UniChem BRENDA 91791
ADP UniChem BRENDA 92424
ADP UniChem ChemicalBook CB5741946
ADP UniChem ClinicalTrials 'ADENOSINE DIPHOSPHATE'
ADP UniChem MedChemExpress HY-W010918
ADP UniChem 'Probes And Drugs' PD017263
ADP UniChem PubChem 6022
ADP UniChem SureChEMBL SCHEMBL18076199
ADP UniChem SureChEMBL SCHEMBL24103
ADP UniChem 'PubChem TPHARMA' 15152710
#
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
ADP PB 4.943 0.769 2.181 ETKDGv3 1
ADP O1B 4.278 -0.521 2.607 ETKDGv3 2
ADP O2B 5.817 0.510 0.755 ETKDGv3 3
ADP O3B 6.019 1.252 3.394 ETKDGv3 4
ADP PA 2.880 1.615 0.575 ETKDGv3 5
ADP O1A 1.687 2.542 0.512 ETKDGv3 6
ADP O2A 3.840 1.864 -0.798 ETKDGv3 7
ADP O3A 3.773 1.989 1.974 ETKDGv3 8
ADP "O5'" 2.326 0.001 0.637 ETKDGv3 9
ADP "C5'" 1.812 -0.343 -0.628 ETKDGv3 10
ADP "C4'" 1.151 -1.727 -0.538 ETKDGv3 11
ADP "O4'" 0.139 -1.703 0.442 ETKDGv3 12
ADP "C3'" 0.525 -2.155 -1.860 ETKDGv3 13
ADP "O3'" 0.537 -3.558 -1.944 ETKDGv3 14
ADP "C2'" -0.887 -1.630 -1.729 ETKDGv3 15
ADP "O2'" -1.828 -2.476 -2.339 ETKDGv3 16
ADP "C1'" -1.105 -1.568 -0.216 ETKDGv3 17
ADP N9 -1.734 -0.302 0.167 ETKDGv3 18
ADP C8 -1.523 0.427 1.387 ETKDGv3 19
ADP N7 -2.508 1.217 1.706 ETKDGv3 20
ADP C5 -3.462 1.018 0.670 ETKDGv3 21
ADP C6 -4.842 1.508 0.578 ETKDGv3 22
ADP N6 -5.357 2.459 1.509 ETKDGv3 23
ADP N1 -5.597 1.043 -0.382 ETKDGv3 24
ADP C2 -5.096 0.062 -1.326 ETKDGv3 25
ADP N3 -3.869 -0.381 -1.232 ETKDGv3 26
ADP C4 -3.030 0.141 -0.195 ETKDGv3 27
ADP HOB2 6.314 1.354 0.608 ETKDGv3 28
ADP HOB3 5.445 1.458 4.175 ETKDGv3 29
ADP HOA2 4.182 2.789 -0.703 ETKDGv3 30
ADP "H5'1" 2.637 -0.394 -1.373 ETKDGv3 31
ADP "H5'2" 1.049 0.395 -0.967 ETKDGv3 32
ADP "H4'" 1.930 -2.462 -0.234 ETKDGv3 33
ADP "H3'" 1.051 -1.704 -2.735 ETKDGv3 34
ADP "HO3'" 0.435 -3.788 -2.905 ETKDGv3 35
ADP "H2'" -0.942 -0.607 -2.173 ETKDGv3 36
ADP "HO2'" -1.752 -2.324 -3.317 ETKDGv3 37
ADP "H1'" -1.758 -2.406 0.115 ETKDGv3 38
ADP H8 -0.638 0.324 2.001 ETKDGv3 39
ADP HN61 -4.755 2.833 2.276 ETKDGv3 40
ADP HN62 -6.343 2.795 1.431 ETKDGv3 41
ADP H2 -5.745 -0.314 -2.104 ETKDGv3 42
#