data_GA3
#
_chem_comp.id GA3
_chem_comp.name "GIBBERELLIN A3"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C19 H22 O6"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms
;(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epo
xymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
;
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2008-09-04
_chem_comp.pdbx_modified_date 2020-06-17
_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 346.374
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code GA3
_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 3ED1
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBJ
#
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
GA3 O71 O71 O 0 1 N N N N N N 32.996 42.150 14.616 -0.321 3.501 -0.915 O71 GA3 1
GA3 C7 C7 C 0 1 N N N N N N 33.638 42.777 13.748 0.063 2.591 -0.005 C7 GA3 2
GA3 O72 O72 O 0 1 N N N N N N 34.507 42.225 13.068 0.333 2.938 1.120 O72 GA3 3
GA3 C6 C6 C 0 1 N N S N N N 33.409 44.249 13.509 0.157 1.136 -0.388 C6 GA3 4
GA3 C5 C5 C 0 1 N N R N N N 31.905 44.612 13.557 1.319 0.463 0.364 C5 GA3 5
GA3 C8 C8 C 0 1 N N S N N N 34.102 45.198 14.512 -1.101 0.395 0.049 C8 GA3 6
GA3 C15 C15 C 0 1 N N N N N N 34.344 44.681 15.952 -2.247 1.235 0.595 C15 GA3 7
GA3 C16 C16 C 0 1 N N N N N N 35.332 45.718 16.415 -3.491 0.391 0.337 C16 GA3 8
GA3 C17 C17 C 0 1 N N N N N N 35.734 45.858 17.667 -4.708 0.656 0.744 C17 GA3 9
GA3 C13 C13 C 0 1 N N S N N N 35.888 46.536 15.284 -3.058 -0.812 -0.480 C13 GA3 10
GA3 C14 C14 C 0 1 N N N N N N 35.530 45.626 14.130 -1.718 -0.378 -1.138 C14 GA3 11
GA3 O13 O13 O 0 1 N N N N N N 37.288 46.644 15.519 -4.037 -1.154 -1.463 O13 GA3 12
GA3 C12 C12 C 0 1 N N N N N N 35.207 47.922 15.080 -2.718 -1.994 0.424 C12 GA3 13
GA3 C11 C11 C 0 1 N N N N N N 33.912 47.741 14.256 -1.641 -1.687 1.440 C11 GA3 14
GA3 C9 C9 C 0 1 N N R N N N 33.174 46.440 14.613 -0.664 -0.621 1.121 C9 GA3 15
GA3 C10 C10 C 0 1 N N R N N N 31.994 46.129 13.695 0.735 -0.963 0.705 C10 GA3 16
GA3 O92 O92 O 0 1 N N N N N N 32.217 46.570 12.343 0.799 -1.671 -0.565 O92 GA3 17
GA3 C1 C1 C 0 1 N N N N N N 30.654 46.687 14.117 1.680 -1.578 1.677 C1 GA3 18
GA3 C2 C2 C 0 1 N N N N N N 29.545 46.107 13.617 2.966 -1.388 1.484 C2 GA3 19
GA3 C3 C3 C 0 1 N N S N N N 29.570 44.858 12.738 3.542 -0.576 0.361 C3 GA3 20
GA3 O31 O31 O 0 1 N N N N N N 28.960 43.814 13.523 4.279 0.518 0.910 O31 GA3 21
GA3 C4 C4 C 0 1 N N S N N N 31.024 44.495 12.315 2.448 -0.023 -0.573 C4 GA3 22
GA3 C18 C18 C 0 1 N N N N N N 31.141 43.168 11.559 2.964 1.075 -1.506 C18 GA3 23
GA3 C19 C19 C 0 1 N N N N N N 31.582 45.627 11.492 1.814 -1.192 -1.306 C19 GA3 24
GA3 O91 O91 O 0 1 N N N N N N 31.551 45.787 10.284 2.164 -1.622 -2.379 O91 GA3 25
GA3 HO71 HO71 H 0 0 N N N N N N 33.291 41.247 14.638 -0.367 4.421 -0.623 HO71 GA3 26
GA3 H6 H6 H 0 1 N N N N N N 33.850 44.400 12.513 0.298 1.039 -1.464 H6 GA3 27
GA3 H5 H5 H 0 1 N N N N N N 31.457 43.937 14.302 1.663 1.028 1.231 H5 GA3 28
GA3 H15 H15 H 0 1 N N N N N N 33.428 44.656 16.561 -2.119 1.406 1.664 H15 GA3 29
GA3 H15A H15A H 0 0 N N N N N N 34.690 43.639 16.024 -2.312 2.183 0.061 H15A GA3 30
GA3 H17 H17 H 0 1 N N N N N N 36.441 46.672 17.727 -4.902 1.547 1.323 H17 GA3 31
GA3 H17A H17A H 0 0 N N N N N N 35.406 45.253 18.499 -5.517 -0.016 0.500 H17A GA3 32
GA3 H14 H14 H 0 1 N N N N N N 36.214 44.768 14.048 -1.887 0.275 -1.995 H14 GA3 33
GA3 H14A H14A H 0 0 N N N N N N 35.603 46.107 13.143 -1.110 -1.240 -1.412 H14A GA3 34
GA3 HO13 HO13 H 0 0 N N N N N N 37.748 46.668 14.688 -4.896 -1.399 -1.094 HO13 GA3 35
GA3 H12 H12 H 0 1 N N N N N N 34.961 48.358 16.060 -3.621 -2.298 0.955 H12 GA3 36
GA3 H12A H12A H 0 0 N N N N N N 35.893 48.593 14.543 -2.386 -2.825 -0.197 H12A GA3 37
GA3 H11 H11 H 0 1 N N N N N N 33.244 48.591 14.462 -2.133 -1.418 2.374 H11 GA3 38
GA3 H11A H11A H 0 0 N N N N N N 34.190 47.693 13.193 -1.082 -2.606 1.618 H11A GA3 39
GA3 H9 H9 H 0 1 N N N N N N 32.826 46.620 15.641 -0.547 -0.038 2.035 H9 GA3 40
GA3 H1 H1 H 0 1 N N N N N N 30.588 47.523 14.797 1.321 -2.161 2.513 H1 GA3 41
GA3 H2 H2 H 0 1 N N N N N N 28.588 46.549 13.850 3.654 -1.848 2.178 H2 GA3 42
GA3 H3 H3 H 0 1 N N N N N N 29.022 45.013 11.797 4.218 -1.203 -0.220 H3 GA3 43
GA3 HO31 HO31 H 0 0 N N N N N N 28.826 43.046 12.980 5.013 0.251 1.480 HO31 GA3 44
GA3 H18 H18 H 0 1 N N N N N N 31.169 43.363 10.477 3.358 1.900 -0.913 H18 GA3 45
GA3 H18A H18A H 0 0 N N N N N N 32.065 42.653 11.863 3.755 0.672 -2.139 H18A GA3 46
GA3 H18B H18B H 0 0 N N N N N N 30.273 42.534 11.795 2.146 1.434 -2.131 H18B GA3 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
GA3 O71 C7 SING N N 1
GA3 C7 O72 DOUB N N 2
GA3 C7 C6 SING N N 3
GA3 C6 C5 SING N N 4
GA3 C6 C8 SING N N 5
GA3 C5 C10 SING N N 6
GA3 C5 C4 SING N N 7
GA3 C8 C15 SING N N 8
GA3 C8 C14 SING N N 9
GA3 C8 C9 SING N N 10
GA3 C15 C16 SING N N 11
GA3 C16 C17 DOUB N N 12
GA3 C16 C13 SING N N 13
GA3 C13 C14 SING N N 14
GA3 C13 O13 SING N N 15
GA3 C13 C12 SING N N 16
GA3 C12 C11 SING N N 17
GA3 C11 C9 SING N N 18
GA3 C9 C10 SING N N 19
GA3 C10 O92 SING N N 20
GA3 C10 C1 SING N N 21
GA3 O92 C19 SING N N 22
GA3 C1 C2 DOUB N N 23
GA3 C2 C3 SING N N 24
GA3 C3 O31 SING N N 25
GA3 C3 C4 SING N N 26
GA3 C4 C18 SING N N 27
GA3 C4 C19 SING N N 28
GA3 C19 O91 DOUB N N 29
GA3 O71 HO71 SING N N 30
GA3 C6 H6 SING N N 31
GA3 C5 H5 SING N N 32
GA3 C15 H15 SING N N 33
GA3 C15 H15A SING N N 34
GA3 C17 H17 SING N N 35
GA3 C17 H17A SING N N 36
GA3 C14 H14 SING N N 37
GA3 C14 H14A SING N N 38
GA3 O13 HO13 SING N N 39
GA3 C12 H12 SING N N 40
GA3 C12 H12A SING N N 41
GA3 C11 H11 SING N N 42
GA3 C11 H11A SING N N 43
GA3 C9 H9 SING N N 44
GA3 C1 H1 SING N N 45
GA3 C2 H2 SING N N 46
GA3 C3 H3 SING N N 47
GA3 O31 HO31 SING N N 48
GA3 C18 H18 SING N N 49
GA3 C18 H18A SING N N 50
GA3 C18 H18B SING N N 51
#
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
GA3 SMILES ACDLabs 10.04 O=C(O)C5C21CC(O)(\C(=C)C1)CCC2C34OC(=O)C(C)(C(O)C=C3)C45
GA3 SMILES_CANONICAL CACTVS 3.341 C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O
GA3 SMILES CACTVS 3.341 C[C]12[CH](O)C=C[C]3(OC1=O)[CH]4CC[C]5(O)C[C]4(CC5=C)[CH]([CH]23)C(O)=O
GA3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
GA3 SMILES "OpenEye OEToolkits" 1.5.0 CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
GA3 InChI InChI 1.03 InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
GA3 InChIKey InChI 1.03 IXORZMNAPKEEDV-OBDJNFEBSA-N
#
_pdbx_chem_comp_identifier.comp_id GA3
_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program ACDLabs
_pdbx_chem_comp_identifier.program_version 10.04
_pdbx_chem_comp_identifier.identifier
"(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GA3 'Create component' 2008-09-04 PDBJ
GA3 'Modify descriptor' 2011-06-04 RCSB
GA3 'Modify synonyms' 2020-06-05 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id GA3
_pdbx_chem_comp_synonyms.name
"(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid"
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_drugbank_details.comp_id GA3
_pdbe_chem_comp_drugbank_details.drugbank_id DB07814
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Gibberellic acid'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 77-06-5
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
GA3 '(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid' wwPDB ?
GA3 '(+)-gibberellic acid' DrugBank ?
GA3 GA3 DrugBank ?
GA3 'Gibberellic acid GA3' DrugBank ?
GA3 Gibberellin DrugBank ?
GA3 'Gibberellin 3' DrugBank ?
GA3 'Gibberellin A3' DrugBank ?
#
_pdbe_chem_comp_drugbank_classification.comp_id GA3
_pdbe_chem_comp_drugbank_classification.drugbank_id DB07814
_pdbe_chem_comp_drugbank_classification.parent 'C19-gibberellin 6-carboxylic acids'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Prenol lipids'
_pdbe_chem_comp_drugbank_classification.superclass 'Lipids and lipid-like molecules'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.'
#
_pdbe_chem_comp_drugbank_targets.comp_id GA3
_pdbe_chem_comp_drugbank_targets.drugbank_id DB07814
_pdbe_chem_comp_drugbank_targets.name 'Arylacetamide deacetylase-like 2'
_pdbe_chem_comp_drugbank_targets.organism Humans
_pdbe_chem_comp_drugbank_targets.uniprot_id Q6P093
_pdbe_chem_comp_drugbank_targets.pharmacologically_active unknown
_pdbe_chem_comp_drugbank_targets.ordinal 1
#
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
GA3 O71 O 9.569 2.649 1
GA3 C7 C 8.338 1.792 2
GA3 O72 O 6.980 2.430 3
GA3 C6 C 8.464 0.298 4
GA3 C5 C 7.341 -0.484 5
GA3 C8 C 9.556 -0.526 6
GA3 C15 C 10.856 -0.069 7
GA3 C16 C 12.023 -0.800 8
GA3 C17 C 13.228 0.093 9
GA3 C13 C 12.180 -2.169 10
GA3 C14 C 10.600 -1.775 11
GA3 O13 O 13.596 -2.662 12
GA3 C12 C 11.207 -3.144 13
GA3 C11 C 9.839 -2.992 14
GA3 C9 C 9.103 -1.827 15
GA3 C10 C 7.735 -1.795 16
GA3 O92 O 7.954 0.806 17
GA3 C1 C 6.779 -2.866 18
GA3 C2 C 5.404 -2.543 19
GA3 C3 C 4.997 -1.189 20
GA3 O31 O 3.537 -0.845 21
GA3 C4 C 5.965 -0.160 22
GA3 C18 C 4.489 0.112 23
GA3 C19 C 5.567 0.806 24
GA3 O91 O 4.321 1.641 25
#
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
GA3 O71 C7 SINGLE NONE 1
GA3 C7 O72 DOUBLE NONE 2
GA3 C6 C7 SINGLE BEGINDASH 3
GA3 C6 C5 SINGLE NONE 4
GA3 C6 C8 SINGLE NONE 5
GA3 C5 C10 SINGLE NONE 6
GA3 C5 C4 SINGLE NONE 7
GA3 C8 C15 SINGLE BEGINDASH 8
GA3 C8 C14 SINGLE NONE 9
GA3 C8 C9 SINGLE NONE 10
GA3 C15 C16 SINGLE NONE 11
GA3 C16 C17 DOUBLE NONE 12
GA3 C16 C13 SINGLE NONE 13
GA3 C13 C14 SINGLE NONE 14
GA3 C13 O13 SINGLE BEGINWEDGE 15
GA3 C13 C12 SINGLE NONE 16
GA3 C12 C11 SINGLE NONE 17
GA3 C11 C9 SINGLE NONE 18
GA3 C9 C10 SINGLE NONE 19
GA3 C10 O92 SINGLE BEGINWEDGE 20
GA3 C10 C1 SINGLE NONE 21
GA3 O92 C19 SINGLE NONE 22
GA3 C1 C2 DOUBLE NONE 23
GA3 C2 C3 SINGLE NONE 24
GA3 C3 O31 SINGLE BEGINDASH 25
GA3 C3 C4 SINGLE NONE 26
GA3 C4 C18 SINGLE BEGINDASH 27
GA3 C4 C19 SINGLE NONE 28
GA3 C19 O91 DOUBLE 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
GA3 MurckoScaffold S1 scaffold 'C=C1C[C@]23CC1CC[C@H]2[C@@]12C=CCC(C(=O)O1)[C@H]2C3' InChI=1S/C17H20O2/c1-10-7-16-8-11(10)4-5-14(16)17-6-2-3-12(13(17)9-16)15(18)19-17/h2,6,11-14H,1,3-5,7-9H2/t11-,12-,13-,14-,16-,17+/m1/s1 RCYAJSHQKFFMPQ-CDSWZMAWSA-N
GA3 cyclohexane F1 fragment C1CCCCC1 InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 XDTMQSROBMDMFD-UHFFFAOYSA-N
GA3 cyclopentane F2 fragment C1CCCC1 InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 RGSFGYAAUTVSQA-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
GA3 C6 S1 1
GA3 C5 S1 1
GA3 C8 S1 1
GA3 C15 S1 1
GA3 C16 S1 1
GA3 C17 S1 1
GA3 C13 S1 1
GA3 C14 S1 1
GA3 C12 S1 1
GA3 C11 S1 1
GA3 C9 S1 1
GA3 C10 S1 1
GA3 O92 S1 1
GA3 C1 S1 1
GA3 C2 S1 1
GA3 C3 S1 1
GA3 C4 S1 1
GA3 C19 S1 1
GA3 O91 S1 1
GA3 C8 F1 1
GA3 C14 F1 1
GA3 C13 F1 1
GA3 C12 F1 1
GA3 C11 F1 1
GA3 C9 F1 1
GA3 C6 F2 1
GA3 C5 F2 1
GA3 C10 F2 1
GA3 C9 F2 1
GA3 C8 F2 1
GA3 C8 F2 2
GA3 C15 F2 2
GA3 C16 F2 2
GA3 C13 F2 2
GA3 C14 F2 2
#
_pdbe_chem_comp_rdkit_properties.comp_id GA3
_pdbe_chem_comp_rdkit_properties.exactmw 346.142
_pdbe_chem_comp_rdkit_properties.amw 346.379
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 6
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 3
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 4
_pdbe_chem_comp_rdkit_properties.NumHBD 3
_pdbe_chem_comp_rdkit_properties.NumHBA 6
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 25
_pdbe_chem_comp_rdkit_properties.NumAtoms 47
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 6
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.684
_pdbe_chem_comp_rdkit_properties.NumRings 5
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 5
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 4
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 4
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 8
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 175.888
_pdbe_chem_comp_rdkit_properties.tpsa 104.060
_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.027
_pdbe_chem_comp_rdkit_properties.CrippenMR 85.173
_pdbe_chem_comp_rdkit_properties.chi0v 11.949
_pdbe_chem_comp_rdkit_properties.chi1v 6.929
_pdbe_chem_comp_rdkit_properties.chi2v 4.920
_pdbe_chem_comp_rdkit_properties.chi3v 4.920
_pdbe_chem_comp_rdkit_properties.chi4v 3.909
_pdbe_chem_comp_rdkit_properties.chi0n 33.949
_pdbe_chem_comp_rdkit_properties.chi1n 17.654
_pdbe_chem_comp_rdkit_properties.chi2n 4.920
_pdbe_chem_comp_rdkit_properties.chi3n 4.920
_pdbe_chem_comp_rdkit_properties.chi4n 3.909
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.660
_pdbe_chem_comp_rdkit_properties.kappa1 4.785
_pdbe_chem_comp_rdkit_properties.kappa2 4.015
_pdbe_chem_comp_rdkit_properties.kappa3 1.363
_pdbe_chem_comp_rdkit_properties.Phi 0.768
#
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
GA3 UniChem ChEMBL CHEMBL1232952
GA3 UniChem DrugBank DB07814
GA3 UniChem 'KEGG LIGAND' C01699
GA3 UniChem ChEBI 28833
GA3 UniChem ZINC ZINC000003860467
GA3 UniChem eMolecules 29917760
GA3 UniChem atlas gibberellin
GA3 UniChem fdasrs BU0A7MWB6L
GA3 UniChem HMDB HMDB0003559
GA3 UniChem LINCS LSM-4083
GA3 UniChem ACTor 1405-96-5
GA3 UniChem Nikkaji J8.602I
GA3 UniChem 'EPA CompTox Dashboard' DTXSID0020656
GA3 UniChem MetaboLights MTBLC28833
GA3 UniChem BRENDA 12539
GA3 UniChem BRENDA 12790
GA3 UniChem BRENDA 21845
GA3 UniChem BRENDA 45546
GA3 UniChem BRENDA 5658
GA3 UniChem ChemicalBook CB0734590
GA3 UniChem MedChemExpress HY-N1964
GA3 UniChem 'Probes And Drugs' PD002050
GA3 UniChem CCDC BUWZAU
GA3 UniChem eMolecules 30513114
GA3 UniChem eMolecules 501365
GA3 UniChem eMolecules 711425
GA3 UniChem SureChEMBL SCHEMBL15577
GA3 UniChem 'PubChem TPHARMA' 15214441
GA3 UniChem PubChem 6466
GA3 UniChem Mcule MCULE-2277162868
GA3 UniChem Mcule MCULE-9013163041
#
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
GA3 O71 2.450 2.635 -0.861 ETKDGv3 1
GA3 C7 1.631 2.040 0.093 ETKDGv3 2
GA3 O72 1.382 2.647 1.169 ETKDGv3 3
GA3 C6 1.016 0.692 -0.194 ETKDGv3 4
GA3 C5 1.088 -0.258 1.024 ETKDGv3 5
GA3 C8 -0.490 0.715 -0.611 ETKDGv3 6
GA3 C15 -1.260 2.041 -0.369 ETKDGv3 7
GA3 C16 -2.399 1.917 -1.325 ETKDGv3 8
GA3 C17 -3.466 2.724 -1.327 ETKDGv3 9
GA3 C13 -2.200 0.743 -2.249 ETKDGv3 10
GA3 C14 -0.691 0.499 -2.121 ETKDGv3 11
GA3 O13 -2.577 1.029 -3.575 ETKDGv3 12
GA3 C12 -2.983 -0.483 -1.702 ETKDGv3 13
GA3 C11 -2.185 -1.309 -0.658 ETKDGv3 14
GA3 C9 -1.186 -0.453 0.181 ETKDGv3 15
GA3 C10 -0.033 -1.264 0.777 ETKDGv3 16
GA3 O92 0.548 -2.190 -0.142 ETKDGv3 17
GA3 C1 -0.311 -1.988 2.081 ETKDGv3 18
GA3 C2 0.735 -2.368 2.853 ETKDGv3 19
GA3 C3 2.186 -1.989 2.498 ETKDGv3 20
GA3 O31 2.757 -1.241 3.544 ETKDGv3 21
GA3 C4 2.292 -1.231 1.123 ETKDGv3 22
GA3 C18 3.663 -0.576 0.894 ETKDGv3 23
GA3 C19 1.916 -2.201 0.052 ETKDGv3 24
GA3 O91 2.701 -2.979 -0.551 ETKDGv3 25
GA3 HO71 2.862 3.546 -0.696 ETKDGv3 26
GA3 H6 1.599 0.242 -1.028 ETKDGv3 27
GA3 H5 0.912 0.313 1.965 ETKDGv3 28
GA3 H15 -1.605 2.158 0.681 ETKDGv3 29
GA3 H15A -0.668 2.933 -0.665 ETKDGv3 30
GA3 H17 -4.273 2.571 -2.036 ETKDGv3 31
GA3 H17A -3.539 3.541 -0.616 ETKDGv3 32
GA3 H14 -0.382 -0.512 -2.467 ETKDGv3 33
GA3 H14A -0.112 1.257 -2.698 ETKDGv3 34
GA3 HO13 -2.093 1.849 -3.861 ETKDGv3 35
GA3 H12 -3.246 -1.156 -2.547 ETKDGv3 36
GA3 H12A -3.947 -0.154 -1.254 ETKDGv3 37
GA3 H11 -1.641 -2.105 -1.209 ETKDGv3 38
GA3 H11A -2.893 -1.828 0.024 ETKDGv3 39
GA3 H9 -1.762 -0.033 1.036 ETKDGv3 40
GA3 H1 -1.327 -2.243 2.368 ETKDGv3 41
GA3 H2 0.546 -2.918 3.769 ETKDGv3 42
GA3 H3 2.766 -2.935 2.424 ETKDGv3 43
GA3 HO31 2.189 -0.441 3.692 ETKDGv3 44
GA3 H18 3.807 0.269 1.600 ETKDGv3 45
GA3 H18A 3.755 -0.188 -0.142 ETKDGv3 46
GA3 H18B 4.472 -1.319 1.058 ETKDGv3 47
#