data_GTP
#
_chem_comp.id GTP
_chem_comp.name "GUANOSINE-5'-TRIPHOSPHATE"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C10 H16 N5 O14 P3"
_chem_comp.mon_nstd_parent_comp_id G
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2013-03-22
_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 523.180
_chem_comp.one_letter_code G
_chem_comp.three_letter_code GTP
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1QRA
_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
GTP PG PG P 0 1 N N N N N N 4.566 31.391 21.635 -6.030 -2.367 0.637 PG GTP 1
GTP O1G O1G O 0 1 N N N N N N 4.613 31.907 23.069 -7.326 -1.996 0.026 O1G GTP 2
GTP O2G O2G O 0 1 N N N N N N 3.892 32.319 20.631 -6.285 -2.982 2.103 O2G GTP 3
GTP O3G O3G O 0 1 N N N N N N 4.143 30.012 21.613 -5.296 -3.463 -0.286 O3G GTP 4
GTP O3B O3B O 0 1 N N N N N N 6.160 31.360 21.228 -5.101 -1.058 0.758 O3B GTP 5
GTP PB PB P 0 1 N N N N N N 6.877 31.202 19.745 -4.818 0.206 -0.199 PB GTP 6
GTP O1B O1B O 0 1 N N N N N N 7.079 29.709 19.473 -4.732 -0.250 -1.605 O1B GTP 7
GTP O2B O2B O 0 1 N N N N N N 6.125 31.970 18.749 -6.017 1.269 -0.052 O2B GTP 8
GTP O3A O3A O 0 1 N N N N N N 8.251 31.890 20.003 -3.429 0.900 0.226 O3A GTP 9
GTP PA PA P 0 1 N N N N N N 8.846 33.261 19.411 -2.449 1.965 -0.479 PA GTP 10
GTP O1A O1A O 0 1 N N N N N N 8.888 33.256 17.957 -2.350 1.662 -1.925 O1A GTP 11
GTP O2A O2A O 0 1 N N N N N N 8.105 34.398 20.129 -3.040 3.450 -0.282 O2A GTP 12
GTP "O5'" "O5'" O 0 1 N N N N N N 10.430 33.153 19.900 -0.988 1.876 0.190 "O5'" GTP 13
GTP "C5'" "C5'" C 0 1 N N N N N N 10.549 33.044 21.378 0.134 2.622 -0.287 "C5'" GTP 14
GTP "C4'" "C4'" C 0 1 N N R N N N 12.046 33.618 21.474 1.360 2.304 0.570 "C4'" GTP 15
GTP "O4'" "O4'" O 0 1 N N N N N N 13.052 32.830 20.818 1.749 0.933 0.378 "O4'" GTP 16
GTP "C3'" "C3'" C 0 1 N N S N N N 12.307 34.969 21.057 2.548 3.182 0.132 "C3'" GTP 17
GTP "O3'" "O3'" O 0 1 N N N N N N 13.109 35.672 21.971 2.994 3.997 1.218 "O3'" GTP 18
GTP "C2'" "C2'" C 0 1 N N R N N N 12.839 34.971 19.593 3.645 2.166 -0.269 "C2'" GTP 19
GTP "O2'" "O2'" O 0 1 N N N N N N 13.672 35.961 19.355 4.929 2.593 0.190 "O2'" GTP 20
GTP "C1'" "C1'" C 0 1 N N R N N N 13.846 33.622 19.927 3.188 0.886 0.476 "C1'" GTP 21
GTP N9 N9 N 0 1 Y N N N N N 14.001 32.833 18.649 3.711 -0.311 -0.188 N9 GTP 22
GTP C8 C8 C 0 1 Y N N N N N 12.934 32.452 17.848 3.094 -1.021 -1.176 C8 GTP 23
GTP N7 N7 N 0 1 Y N N N N N 13.640 31.798 16.899 3.843 -2.023 -1.533 N7 GTP 24
GTP C5 C5 C 0 1 Y N N N N N 15.029 31.889 17.001 4.981 -2.017 -0.798 C5 GTP 25
GTP C6 C6 C 0 1 N N N N N N 15.899 31.394 16.238 6.129 -2.842 -0.753 C6 GTP 26
GTP O6 O6 O 0 1 N N N N N N 15.982 30.680 15.191 6.235 -3.807 -1.491 O6 GTP 27
GTP N1 N1 N 0 1 N N N N N N 17.274 31.628 16.800 7.106 -2.535 0.129 N1 GTP 28
GTP C2 C2 C 0 1 N N N N N N 17.304 32.295 17.896 6.978 -1.454 0.950 C2 GTP 29
GTP N2 N2 N 0 1 N N N N N N 18.677 32.450 18.475 7.986 -1.165 1.835 N2 GTP 30
GTP N3 N3 N 0 1 N N N N N N 16.384 32.736 18.739 5.916 -0.679 0.917 N3 GTP 31
GTP C4 C4 C 0 1 Y N N N N N 15.218 32.517 18.135 4.911 -0.918 0.066 C4 GTP 32
GTP HOG2 HOG2 H 0 0 N N N N N N 3.595 33.105 21.075 -6.838 -3.775 2.106 HOG2 GTP 33
GTP HOG3 HOG3 H 0 0 N N N N N N 3.982 29.715 22.501 -4.439 -3.753 0.055 HOG3 GTP 34
GTP HOB2 HOB2 H 0 0 N N N N N N 5.858 31.396 18.041 -6.132 1.611 0.846 HOB2 GTP 35
GTP HOA2 HOA2 H 0 0 N N N N N N 7.743 34.996 19.486 -3.133 3.717 0.643 HOA2 GTP 36
GTP "H5'" "H5'1" H 0 1 N N N N N N 9.819 33.672 21.910 0.335 2.352 -1.324 "H5'" GTP 37
GTP "H5''" "H5'2" H 0 0 N N N N N N 10.469 32.007 21.735 -0.086 3.688 -0.226 "H5''" GTP 38
GTP "H4'" "H4'" H 0 1 N N N N N N 12.283 33.581 22.548 1.133 2.480 1.621 "H4'" GTP 39
GTP "H3'" "H3'" H 0 1 N N N N N N 11.335 35.482 21.016 2.270 3.803 -0.720 "H3'" GTP 40
GTP "HO3'" "HO3'" H 0 0 N Y N N N N 13.253 36.555 21.653 3.741 4.571 0.998 "HO3'" GTP 41
GTP "H2'" "H2'" H 0 1 N N N N N N 12.075 34.730 18.840 3.652 2.007 -1.347 "H2'" GTP 42
GTP "HO2'" "HO2'" H 0 0 N N N N N N 13.966 35.918 18.453 5.218 3.438 -0.180 "HO2'" GTP 43
GTP "H1'" "H1'" H 0 1 N N N N N N 14.805 33.958 20.347 3.503 0.916 1.519 "H1'" GTP 44
GTP H8 H8 H 0 1 N N N N N N 11.873 32.624 17.951 2.128 -0.786 -1.599 H8 GTP 45
GTP HN1 HN1 H 0 1 N N N N N N 18.102 31.290 16.354 7.903 -3.086 0.179 HN1 GTP 46
GTP HN21 HN21 H 0 0 N N N N N N 18.794 32.845 19.386 8.776 -1.728 1.870 HN21 GTP 47
GTP HN22 HN22 H 0 0 N N N N N N 19.477 32.159 17.950 7.909 -0.399 2.425 HN22 GTP 48
#
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
GTP PG O1G DOUB N N 1
GTP PG O2G SING N N 2
GTP PG O3G SING N N 3
GTP PG O3B SING N N 4
GTP O2G HOG2 SING N N 5
GTP O3G HOG3 SING N N 6
GTP O3B PB SING N N 7
GTP PB O1B DOUB N N 8
GTP PB O2B SING N N 9
GTP PB O3A SING N N 10
GTP O2B HOB2 SING N N 11
GTP O3A PA SING N N 12
GTP PA O1A DOUB N N 13
GTP PA O2A SING N N 14
GTP PA "O5'" SING N N 15
GTP O2A HOA2 SING N N 16
GTP "O5'" "C5'" SING N N 17
GTP "C5'" "C4'" SING N N 18
GTP "C5'" "H5'" SING N N 19
GTP "C5'" "H5''" SING N N 20
GTP "C4'" "O4'" SING N N 21
GTP "C4'" "C3'" SING N N 22
GTP "C4'" "H4'" SING N N 23
GTP "O4'" "C1'" SING N N 24
GTP "C3'" "O3'" SING N N 25
GTP "C3'" "C2'" SING N N 26
GTP "C3'" "H3'" SING N N 27
GTP "O3'" "HO3'" SING N N 28
GTP "C2'" "O2'" SING N N 29
GTP "C2'" "C1'" SING N N 30
GTP "C2'" "H2'" SING N N 31
GTP "O2'" "HO2'" SING N N 32
GTP "C1'" N9 SING N N 33
GTP "C1'" "H1'" SING N N 34
GTP N9 C8 SING Y N 35
GTP N9 C4 SING Y N 36
GTP C8 N7 DOUB Y N 37
GTP C8 H8 SING N N 38
GTP N7 C5 SING Y N 39
GTP C5 C6 SING N N 40
GTP C5 C4 DOUB Y N 41
GTP C6 O6 DOUB N N 42
GTP C6 N1 SING N N 43
GTP N1 C2 SING N N 44
GTP N1 HN1 SING N N 45
GTP C2 N2 SING N N 46
GTP C2 N3 DOUB N N 47
GTP N2 HN21 SING N N 48
GTP N2 HN22 SING N N 49
GTP N3 C4 SING N N 50
#
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
GTP SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
GTP InChI InChI 1.03 InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
GTP InChIKey InChI 1.03 XKMLYUALXHKNFT-UUOKFMHZSA-N
GTP SMILES_CANONICAL CACTVS 3.370 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
GTP SMILES CACTVS 3.370 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
GTP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1nc2c(n1[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=C(NC2=O)N
GTP SMILES "OpenEye OEToolkits" 1.7.6 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)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
GTP "SYSTEMATIC NAME" ACDLabs 12.01 "guanosine 5'-(tetrahydrogen triphosphate)"
GTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-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
GTP 'Create component' 1999-07-08 EBI
GTP 'Modify descriptor' 2011-06-04 RCSB
GTP 'Modify linking type' 2013-03-22 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id GTP
_pdbe_chem_comp_drugbank_details.drugbank_id DB04137
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name "Guanosine-5'-Triphosphate"
_pdbe_chem_comp_drugbank_details.description
'Guanosine 5'-(tetrahydrogen triphosphate). A guanine nucleotide containing three phosphate groups esterified to the sugar moiety. [PubChem]'
_pdbe_chem_comp_drugbank_details.cas_number 86-01-1
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
_pdbe_chem_comp_drugbank_classification.comp_id GTP
_pdbe_chem_comp_drugbank_classification.drugbank_id DB04137
_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
GTP DB04137 'GTP cyclohydrolase 1' Humans P30793 yes 1
GTP DB04137 'Genome polyprotein' HCV P26662 yes 2
GTP DB04137 'RNA-directed RNA polymerase' 'Pseudomonas phage phi6' P11124 unknown 3
GTP DB04137 'Uridine-cytidine kinase-like 1' Humans Q9NWZ5 unknown 4
GTP DB04137 'GTPase HRas' Humans P01112 unknown 5
GTP DB04137 'Genome polyprotein' HCV P26663 unknown 6
GTP DB04137 'Rho-related GTP-binding protein RhoE' Humans P61587 unknown 7
GTP DB04137 'Genome polyprotein' BVDV P19711 unknown 8
GTP DB04137 'GTP-binding protein Rheb' Humans Q15382 unknown 9
GTP DB04137 'GTP cyclohydrolase 1' 'Shigella flexneri' P0A6T8 unknown 10
GTP DB04137 '6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1' Humans P16118 unknown 11
GTP DB04137 'Ras-related protein Rab-5A' Humans P20339 unknown 12
GTP DB04137 'Probable GTP-binding protein EngB' 'Bacillus subtilis (strain 168)' P38424 unknown 13
GTP DB04137 'mRNA-capping enzyme' PBCV-1 Q84424 unknown 14
GTP DB04137 'Genome polyprotein' 'Poliovirus type 1 (strain Mahoney)' P03300 unknown 15
GTP DB04137 'ADP-ribosylation factor 1' Humans P84077 unknown 16
GTP DB04137 'Molybdenum cofactor guanylyltransferase' 'Escherichia coli (strain K12)' P32173 unknown 17
GTP DB04137 'Ornithine decarboxylase, inducible' 'Lactobacillus sp. (strain 30a)' P43099 unknown 18
GTP DB04137 'Glutamate dehydrogenase 1, mitochondrial' Humans P00367 unknown 19
GTP DB04137 'Adenylosuccinate synthetase isozyme 1' Humans Q8N142 unknown 20
GTP DB04137 'Ras-related protein Rap-2a' Humans P10114 unknown 21
#
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
GTP PG P 19.986 3.710 1
GTP O1G O 21.201 4.589 2
GTP O2G O 20.865 2.495 3
GTP O3G O 19.106 4.925 4
GTP O3B O 18.771 2.830 5
GTP PB P 17.401 3.442 6
GTP O1B O 18.014 4.812 7
GTP O2B O 16.789 2.073 8
GTP O3A O 16.032 4.055 9
GTP PA P 14.817 3.175 10
GTP O1A O 15.697 1.960 11
GTP O2A O 13.938 4.391 12
GTP "O5'" O 13.602 2.296 13
GTP "C5'" C 12.233 2.908 14
GTP "C4'" C 11.018 2.029 15
GTP "O4'" O 11.015 0.529 16
GTP "C3'" C 9.592 2.495 17
GTP "O3'" O 9.131 3.922 18
GTP "C2'" C 8.708 1.283 19
GTP "O2'" O 7.208 1.285 20
GTP "C1'" C 9.588 0.068 21
GTP N9 N 9.122 -1.358 22
GTP C8 C 9.997 -2.565 23
GTP N7 N 9.122 -3.772 24
GTP C5 C 7.702 -3.315 25
GTP C6 C 6.404 -4.065 26
GTP O6 O 6.404 -5.565 27
GTP N1 N 5.104 -3.315 28
GTP C2 C 5.104 -1.815 29
GTP N2 N 3.805 -1.065 30
GTP N3 N 6.404 -1.065 31
GTP C4 C 7.702 -1.815 32
#
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
GTP PG O1G DOUBLE NONE 1
GTP PG O2G SINGLE NONE 2
GTP PG O3G SINGLE NONE 3
GTP PG O3B SINGLE NONE 4
GTP O3B PB SINGLE NONE 5
GTP PB O1B DOUBLE NONE 6
GTP PB O2B SINGLE BEGINDASH 7
GTP PB O3A SINGLE NONE 8
GTP O3A PA SINGLE NONE 9
GTP PA O1A DOUBLE NONE 10
GTP PA O2A SINGLE BEGINWEDGE 11
GTP PA "O5'" SINGLE NONE 12
GTP "O5'" "C5'" SINGLE NONE 13
GTP "C4'" "C5'" SINGLE BEGINWEDGE 14
GTP "C4'" "O4'" SINGLE NONE 15
GTP "C4'" "C3'" SINGLE NONE 16
GTP "O4'" "C1'" SINGLE NONE 17
GTP "C3'" "O3'" SINGLE BEGINDASH 18
GTP "C3'" "C2'" SINGLE NONE 19
GTP "C2'" "O2'" SINGLE BEGINDASH 20
GTP "C2'" "C1'" SINGLE NONE 21
GTP "C1'" N9 SINGLE BEGINWEDGE 22
GTP N9 C8 SINGLE NONE 23
GTP N9 C4 SINGLE NONE 24
GTP C8 N7 DOUBLE NONE 25
GTP N7 C5 SINGLE NONE 26
GTP C5 C6 SINGLE NONE 27
GTP C5 C4 DOUBLE NONE 28
GTP C6 O6 DOUBLE NONE 29
GTP C6 N1 SINGLE NONE 30
GTP N1 C2 SINGLE NONE 31
GTP C2 N2 SINGLE NONE 32
GTP C2 N3 DOUBLE NONE 33
GTP N3 C4 SINGLE NONE 34
#
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
GTP MurckoScaffold S1 scaffold 'O=c1[nH]cnc2c1ncn2[C@H]1CCCO1' InChI=1S/C9H10N4O2/c14-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-15-6/h4-6H,1-3H2,(H,10,11,14)/t6-/m1/s1 JBXHFRZBULGPSC-ZCFIWIBFSA-N
GTP imidazole F1 fragment 'c1c[nH]cn1' InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) RAXXELZNTBOGNW-UHFFFAOYSA-N
GTP phosphate F2 fragment O=P(O)(O)O InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) NBIIXXVUZAFLBC-UHFFFAOYSA-N
GTP purine F3 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
GTP pyrimidine F4 fragment c1cncnc1 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H CZPWVGJYEJSRLH-UHFFFAOYSA-N
GTP ribose F5 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
GTP "C4'" S1 1
GTP "O4'" S1 1
GTP "C3'" S1 1
GTP "C2'" S1 1
GTP "C1'" S1 1
GTP N9 S1 1
GTP C8 S1 1
GTP N7 S1 1
GTP C5 S1 1
GTP C6 S1 1
GTP O6 S1 1
GTP N1 S1 1
GTP C2 S1 1
GTP N3 S1 1
GTP C4 S1 1
GTP C5 F1 1
GTP C4 F1 1
GTP N9 F1 1
GTP C8 F1 1
GTP N7 F1 1
GTP O2G F2 1
GTP PG F2 1
GTP O1G F2 1
GTP O3G F2 1
GTP O3B F2 1
GTP O3B F2 2
GTP PB F2 2
GTP O1B F2 2
GTP O2B F2 2
GTP O3A F2 2
GTP O3A F2 3
GTP PA F2 3
GTP O1A F2 3
GTP O2A F2 3
GTP "O5'" F2 3
GTP N7 F3 1
GTP C8 F3 1
GTP N9 F3 1
GTP C4 F3 1
GTP C5 F3 1
GTP C6 F3 1
GTP N1 F3 1
GTP C2 F3 1
GTP N3 F3 1
GTP C5 F4 1
GTP C6 F4 1
GTP N1 F4 1
GTP C2 F4 1
GTP N3 F4 1
GTP C4 F4 1
GTP "C2'" F5 1
GTP "C3'" F5 1
GTP "C4'" F5 1
GTP "O4'" F5 1
GTP "C1'" F5 1
GTP "C5'" F5 1
GTP "O5'" F5 1
GTP "O3'" F5 1
GTP "O2'" F5 1
#
_pdbe_chem_comp_rdkit_properties.comp_id GTP
_pdbe_chem_comp_rdkit_properties.exactmw 522.991
_pdbe_chem_comp_rdkit_properties.amw 523.181
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 19
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 9
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 15
_pdbe_chem_comp_rdkit_properties.NumHBD 8
_pdbe_chem_comp_rdkit_properties.NumHBA 18
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 32
_pdbe_chem_comp_rdkit_properties.NumAtoms 48
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 22
_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 198.554
_pdbe_chem_comp_rdkit_properties.tpsa 299.100
_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.245
_pdbe_chem_comp_rdkit_properties.CrippenMR 95.379
_pdbe_chem_comp_rdkit_properties.chi0v 16.976
_pdbe_chem_comp_rdkit_properties.chi1v 11.533
_pdbe_chem_comp_rdkit_properties.chi2v 6.469
_pdbe_chem_comp_rdkit_properties.chi3v 6.469
_pdbe_chem_comp_rdkit_properties.chi4v 4.608
_pdbe_chem_comp_rdkit_properties.chi0n 30.293
_pdbe_chem_comp_rdkit_properties.chi1n 14.443
_pdbe_chem_comp_rdkit_properties.chi2n 2.954
_pdbe_chem_comp_rdkit_properties.chi3n 2.954
_pdbe_chem_comp_rdkit_properties.chi4n 1.933
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.560
_pdbe_chem_comp_rdkit_properties.kappa1 11.244
_pdbe_chem_comp_rdkit_properties.kappa2 8.659
_pdbe_chem_comp_rdkit_properties.kappa3 5.673
_pdbe_chem_comp_rdkit_properties.Phi 3.043
#
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
GTP UniChem ChEMBL CHEMBL1233147
GTP UniChem DrugBank DB04137
GTP UniChem 'Guide to Pharmacology' 1742
GTP UniChem 'KEGG LIGAND' C00044
GTP UniChem ChEBI 15996
GTP UniChem ZINC ZINC000060094177
GTP UniChem fdasrs 01WV7J708X
GTP UniChem HMDB HMDB0001273
GTP UniChem PubChem 135398633
GTP UniChem NMRShiftDB 60021152
GTP UniChem MetaboLights MTBLC15996
GTP UniChem BRENDA 37
GTP UniChem BRENDA 46618
GTP UniChem BRENDA 47547
GTP UniChem BRENDA 5339
GTP UniChem BRENDA 53885
GTP UniChem BRENDA 93579
GTP UniChem ChemicalBook CB5928169
GTP UniChem 'Probes And Drugs' PD046841
GTP UniChem 'EPA CompTox Dashboard' DTXSID30235328
GTP UniChem SureChEMBL SCHEMBL15900104
GTP UniChem SureChEMBL SCHEMBL44408
GTP UniChem 'PubChem TPHARMA' 15036026
GTP UniChem ACTor 57608-35-2
GTP UniChem Nikkaji J40.055F
#
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
GTP PG 7.179 0.470 0.085 ETKDGv3 1
GTP O1G 7.286 -0.905 -0.538 ETKDGv3 2
GTP O2G 8.735 1.117 0.230 ETKDGv3 3
GTP O3G 6.499 0.339 1.630 ETKDGv3 4
GTP O3B 6.248 1.508 -0.894 ETKDGv3 5
GTP PB 4.727 0.781 -1.136 ETKDGv3 6
GTP O1B 4.895 -0.471 -1.970 ETKDGv3 7
GTP O2B 4.019 0.405 0.360 ETKDGv3 8
GTP O3A 3.761 1.896 -1.988 ETKDGv3 9
GTP PA 2.160 1.315 -1.987 ETKDGv3 10
GTP O1A 1.340 2.207 -2.893 ETKDGv3 11
GTP O2A 2.097 -0.269 -2.588 ETKDGv3 12
GTP "O5'" 1.530 1.383 -0.402 ETKDGv3 13
GTP "C5'" 0.175 0.998 -0.438 ETKDGv3 14
GTP "C4'" -0.366 0.905 0.995 ETKDGv3 15
GTP "O4'" -1.755 0.655 0.943 ETKDGv3 16
GTP "C3'" 0.309 -0.214 1.796 ETKDGv3 17
GTP "O3'" 0.490 0.163 3.142 ETKDGv3 18
GTP "C2'" -0.666 -1.357 1.651 ETKDGv3 19
GTP "O2'" -0.702 -2.175 2.792 ETKDGv3 20
GTP "C1'" -2.000 -0.645 1.442 ETKDGv3 21
GTP N9 -2.850 -1.387 0.510 ETKDGv3 22
GTP C8 -3.232 -2.767 0.640 ETKDGv3 23
GTP N7 -4.353 -3.064 0.048 ETKDGv3 24
GTP C5 -4.789 -1.830 -0.504 ETKDGv3 25
GTP C6 -6.043 -1.527 -1.184 ETKDGv3 26
GTP O6 -6.884 -2.423 -1.453 ETKDGv3 27
GTP N1 -6.279 -0.153 -1.528 ETKDGv3 28
GTP C2 -5.297 0.848 -1.171 ETKDGv3 29
GTP N2 -5.528 2.219 -1.493 ETKDGv3 30
GTP N3 -4.199 0.505 -0.549 ETKDGv3 31
GTP C4 -3.950 -0.870 -0.222 ETKDGv3 32
GTP HOG2 8.596 2.027 0.595 ETKDGv3 33
GTP HOG3 6.415 1.274 1.948 ETKDGv3 34
GTP HOB2 3.787 -0.556 0.308 ETKDGv3 35
GTP HOA2 2.178 -0.853 -1.792 ETKDGv3 36
GTP "H5'" -0.422 1.762 -0.984 ETKDGv3 37
GTP "H5''" 0.039 0.009 -0.933 ETKDGv3 38
GTP "H4'" -0.199 1.886 1.492 ETKDGv3 39
GTP "H3'" 1.299 -0.498 1.378 ETKDGv3 40
GTP "HO3'" -0.392 0.435 3.511 ETKDGv3 41
GTP "H2'" -0.404 -1.957 0.747 ETKDGv3 42
GTP "HO2'" 0.129 -2.718 2.774 ETKDGv3 43
GTP "H1'" -2.535 -0.545 2.413 ETKDGv3 44
GTP H8 -2.659 -3.496 1.196 ETKDGv3 45
GTP HN1 -7.158 0.120 -2.022 ETKDGv3 46
GTP HN21 -4.826 2.949 -1.239 ETKDGv3 47
GTP HN22 -6.401 2.506 -1.988 ETKDGv3 48
#