data_SRO
#
_chem_comp.id SRO
_chem_comp.name SEROTONIN
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula 'C10 H12 N2 O'
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms '3-(2-AMINOETHYL)-1H-INDOL-5-OL'
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2007-07-11
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag ?
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 176.215
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code SRO
_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 ?
_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
SRO OH OH O 0 1 N N N N N N 16.517 -13.477 -4.024 -2.747 2.407 -0.069 OH SRO 1
SRO CZ3 CZ3 C 0 1 Y N N N N N 17.384 -12.477 -4.338 -2.163 1.180 -0.014 CZ3 SRO 2
SRO CH2 CH2 C 0 1 Y N N N N N 16.974 -11.172 -4.064 -2.936 0.056 0.269 CH2 SRO 3
SRO CZ2 CZ2 C 0 1 Y N N N N N 17.817 -10.121 -4.362 -2.361 -1.193 0.329 CZ2 SRO 4
SRO CE2 CE2 C 0 1 Y N N N N N 19.043 -10.436 -4.917 -0.996 -1.342 0.104 CE2 SRO 5
SRO NE1 NE1 N 0 1 Y N N N N N 20.077 -9.688 -5.347 -0.152 -2.432 0.094 NE1 SRO 6
SRO CD1 CD1 C 0 1 Y N N N N N 21.037 -10.508 -5.836 1.125 -2.028 -0.186 CD1 SRO 7
SRO CG CG C 0 1 Y N N N N N 20.621 -11.828 -5.725 1.156 -0.698 -0.364 CG SRO 8
SRO CD2 CD2 C 0 1 Y N N N N N 19.350 -11.766 -5.156 -0.213 -0.209 -0.182 CD2 SRO 9
SRO CE3 CE3 C 0 1 Y N N N N N 18.547 -12.739 -4.865 -0.808 1.053 -0.245 CE3 SRO 10
SRO CB CB C 0 1 N N N N N N 21.442 -13.029 -6.167 2.369 0.135 -0.687 CB SRO 11
SRO CA CA C 0 1 N N N N N N 22.937 -12.666 -6.115 2.958 0.702 0.606 CA SRO 12
SRO NZ NZ N 0 1 N N N N N N 23.769 -13.828 -6.409 4.141 1.514 0.290 NZ SRO 13
SRO HOH HOH H 0 1 N N N N N N 16.315 -13.978 -4.805 -3.074 2.648 -0.947 HOH SRO 14
SRO HH2 HH2 H 0 1 N N N N N N 16.006 -10.986 -3.623 -3.996 0.166 0.445 HH2 SRO 15
SRO HZ2 HZ2 H 0 1 N N N N N N 17.531 -9.097 -4.170 -2.969 -2.058 0.550 HZ2 SRO 16
SRO HNE1 HNE1 H 0 0 N N N N N N 20.128 -8.690 -5.311 -0.422 -3.348 0.262 HNE1 SRO 17
SRO HD1 HD1 H 0 1 N N N N N N 21.981 -10.185 -6.249 1.982 -2.683 -0.254 HD1 SRO 18
SRO HE3 HE3 H 0 1 N N N N N N 18.839 -13.761 -5.058 -0.211 1.924 -0.469 HE3 SRO 19
SRO HB1 1HB H 0 1 N N N N N N 21.245 -13.877 -5.495 3.114 -0.486 -1.185 HB1 SRO 20
SRO HB2 2HB H 0 1 N N N N N N 21.165 -13.308 -7.194 2.082 0.955 -1.346 HB2 SRO 21
SRO HA1 1HA H 0 1 N N N N N N 23.141 -11.883 -6.860 2.213 1.323 1.103 HA1 SRO 22
SRO HA2 2HA H 0 1 N N N N N N 23.177 -12.310 -5.102 3.246 -0.118 1.264 HA2 SRO 23
SRO HNZ1 1HNZ H 0 0 N N N N N N 23.959 -13.863 -7.390 3.914 2.243 -0.370 HNZ1 SRO 24
SRO HNZ2 2HNZ H 0 0 N N N N N N 24.630 -13.758 -5.905 4.549 1.900 1.128 HNZ2 SRO 25
#
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
SRO OH CZ3 SING N N 1
SRO OH HOH SING N N 2
SRO CZ3 CE3 DOUB Y N 3
SRO CZ3 CH2 SING Y N 4
SRO CH2 CZ2 DOUB Y N 5
SRO CH2 HH2 SING N N 6
SRO CZ2 CE2 SING Y N 7
SRO CZ2 HZ2 SING N N 8
SRO CE2 NE1 SING Y N 9
SRO CE2 CD2 DOUB Y N 10
SRO NE1 CD1 SING Y N 11
SRO NE1 HNE1 SING N N 12
SRO CD1 CG DOUB Y N 13
SRO CD1 HD1 SING N N 14
SRO CG CB SING N N 15
SRO CG CD2 SING Y N 16
SRO CD2 CE3 SING Y N 17
SRO CE3 HE3 SING N N 18
SRO CB CA SING N N 19
SRO CB HB1 SING N N 20
SRO CB HB2 SING N N 21
SRO CA NZ SING N N 22
SRO CA HA1 SING N N 23
SRO CA HA2 SING N N 24
SRO NZ HNZ1 SING N N 25
SRO NZ HNZ2 SING N N 26
#
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
SRO SMILES ACDLabs 10.04 'Oc1cc2c(cc1)ncc2CCN'
SRO SMILES_CANONICAL CACTVS 3.341 'NCCc1c[nH]c2ccc(O)cc12'
SRO SMILES CACTVS 3.341 'NCCc1c[nH]c2ccc(O)cc12'
SRO SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 'c1cc2c(cc1O)c(c[nH]2)CCN'
SRO SMILES 'OpenEye OEToolkits' 1.5.0 'c1cc2c(cc1O)c(c[nH]2)CCN'
SRO InChI InChI 1.03 'InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2'
SRO InChIKey InChI 1.03 QZAYGJVTTNCVMB-UHFFFAOYSA-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
SRO 'SYSTEMATIC NAME' ACDLabs 10.04 '3-(2-aminoethyl)-1H-indol-5-ol'
SRO 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 '3-(2-aminoethyl)-1H-indol-5-ol'
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SRO 'Create component' 2007-07-11 RCSB
SRO 'Modify descriptor' 2011-06-04 RCSB
SRO 'Modify synonyms' 2021-03-01 PDBE
SRO 'Modify PCM' 2024-09-27 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id SRO
_pdbx_chem_comp_synonyms.name '3-(2-AMINOETHYL)-1H-INDOL-5-OL'
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
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 SRO GLU None 'Covalent chemical modification' 'Amino-acid side chain' 'Any position' NZ CD ? ?
2 SRO TYR None 'Covalent chemical modification' 'Amino-acid side chain' 'Any position' NZ OH ? ?
#
_pdbe_chem_comp_drugbank_details.comp_id SRO
_pdbe_chem_comp_drugbank_details.drugbank_id DB08839
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name Serotonin
_pdbe_chem_comp_drugbank_details.description
'For temporary relief of nervousness, anxiety, mood swings, joint pains, weakness, drowsiness, itching and lethargy. Not evaluated by the FDA, homeopathic product.'
_pdbe_chem_comp_drugbank_details.cas_number 50-67-9
_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
SRO 3-(2-AMINOETHYL)-1H-INDOL-5-OL wwPDB ?
SRO 3-(2-Aminoethyl)-1H-indol-5-ol DrugBank ?
SRO 5-HT DrugBank ?
SRO 5-Hydroxytryptamine DrugBank ?
SRO Enteramine DrugBank ?
SRO thrombocytin DrugBank ?
SRO thrombotonin DrugBank ?
SRO 5-HTP DrugBank 'International brand'
SRO 'HTP Calm' DrugBank 'International brand'
SRO 'Natural 5-HTP' DrugBank 'International brand'
SRO Seotonin DrugBank 'International brand'
SRO 'Super 5-HTP' DrugBank 'International brand'
#
_pdbe_chem_comp_drugbank_classification.comp_id SRO
_pdbe_chem_comp_drugbank_classification.drugbank_id DB08839
_pdbe_chem_comp_drugbank_classification.parent Serotonins
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Indoles and derivatives'
_pdbe_chem_comp_drugbank_classification.superclass 'Organoheterocyclic compounds'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as serotonins. These are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.'
#
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
SRO DB08839 '5-hydroxytryptamine receptor 1B' Humans P28222 yes 1
SRO DB08839 '5-hydroxytryptamine receptor 7' Humans P34969 yes 2
SRO DB08839 '5-hydroxytryptamine receptor 2B' Humans P41595 yes 3
SRO DB08839 'Adenosine receptor A3' Humans P0DMS8 yes 4
SRO DB08839 '5-hydroxytryptamine receptor 1A' Humans P08908 yes 5
SRO DB08839 '5-hydroxytryptamine receptor 2C' Humans P28335 yes 6
SRO DB08839 '5-hydroxytryptamine receptor 4' Humans Q13639 yes 7
SRO DB08839 '5-hydroxytryptamine receptor 5A' Humans P47898 yes 8
SRO DB08839 '5-hydroxytryptamine receptor 1D' Humans P28221 yes 9
SRO DB08839 '5-hydroxytryptamine receptor 6' Humans P50406 yes 10
SRO DB08839 '5-hydroxytryptamine receptor 2A' Humans P28223 yes 11
SRO DB08839 '5-hydroxytryptamine receptor 3A' Humans P46098 yes 12
SRO DB08839 '5-hydroxytryptamine receptor 3B' Humans O95264 yes 13
SRO DB08839 'Sodium-dependent serotonin transporter' Humans P31645 unknown 14
SRO DB08839 'Synaptic vesicular amine transporter' Humans Q05940 unknown 15
#
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
SRO OH O 3.805 0.015 1
SRO CZ3 C 5.104 -0.735 2
SRO CH2 C 5.104 -2.235 3
SRO CZ2 C 6.404 -2.985 4
SRO CE2 C 7.702 -2.235 5
SRO NE1 N 9.122 -2.692 6
SRO CD1 C 9.997 -1.485 7
SRO CG C 9.122 -0.278 8
SRO CD2 C 7.702 -0.735 9
SRO CE3 C 6.404 0.015 10
SRO CB C 9.588 1.148 11
SRO CA C 11.056 1.458 12
SRO NZ N 11.522 2.883 13
#
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
SRO OH CZ3 SINGLE NONE 1
SRO CZ3 CE3 DOUBLE NONE 2
SRO CZ3 CH2 SINGLE NONE 3
SRO CH2 CZ2 DOUBLE NONE 4
SRO CZ2 CE2 SINGLE NONE 5
SRO CE2 NE1 SINGLE NONE 6
SRO CE2 CD2 DOUBLE NONE 7
SRO NE1 CD1 SINGLE NONE 8
SRO CD1 CG DOUBLE NONE 9
SRO CG CB SINGLE NONE 10
SRO CG CD2 SINGLE NONE 11
SRO CD2 CE3 SINGLE NONE 12
SRO CB CA SINGLE NONE 13
SRO CA NZ SINGLE NONE 14
#
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
SRO MurckoScaffold S1 scaffold 'c1ccc2[nH]ccc2c1' InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N
SRO indole F1 fragment 'c1ccc2[nH]ccc2c1' InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N
SRO phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
SRO pyrrole F3 fragment 'c1cc[nH]c1' InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H KAESVJOAVNADME-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
SRO CZ3 S1 1
SRO CH2 S1 1
SRO CZ2 S1 1
SRO CE2 S1 1
SRO NE1 S1 1
SRO CD1 S1 1
SRO CG S1 1
SRO CD2 S1 1
SRO CE3 S1 1
SRO CE2 F1 1
SRO CD2 F1 1
SRO CG F1 1
SRO CD1 F1 1
SRO NE1 F1 1
SRO CE3 F1 1
SRO CZ3 F1 1
SRO CH2 F1 1
SRO CZ2 F1 1
SRO CZ3 F2 1
SRO CE3 F2 1
SRO CD2 F2 1
SRO CE2 F2 1
SRO CZ2 F2 1
SRO CH2 F2 1
SRO CE2 F3 1
SRO CD2 F3 1
SRO CG F3 1
SRO CD1 F3 1
SRO NE1 F3 1
#
_pdbe_chem_comp_rdkit_properties.comp_id SRO
_pdbe_chem_comp_rdkit_properties.exactmw 176.095
_pdbe_chem_comp_rdkit_properties.amw 176.219
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 4
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 4
_pdbe_chem_comp_rdkit_properties.NumHBD 3
_pdbe_chem_comp_rdkit_properties.NumHBA 2
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 13
_pdbe_chem_comp_rdkit_properties.NumAtoms 25
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.200
_pdbe_chem_comp_rdkit_properties.NumRings 2
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 2
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 93.307
_pdbe_chem_comp_rdkit_properties.tpsa 62.040
_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.429
_pdbe_chem_comp_rdkit_properties.CrippenMR 49.640
_pdbe_chem_comp_rdkit_properties.chi0v 6.303
_pdbe_chem_comp_rdkit_properties.chi1v 3.375
_pdbe_chem_comp_rdkit_properties.chi2v 1.480
_pdbe_chem_comp_rdkit_properties.chi3v 1.480
_pdbe_chem_comp_rdkit_properties.chi4v 0.961
_pdbe_chem_comp_rdkit_properties.chi0n 18.303
_pdbe_chem_comp_rdkit_properties.chi1n 9.125
_pdbe_chem_comp_rdkit_properties.chi2n 1.480
_pdbe_chem_comp_rdkit_properties.chi3n 1.480
_pdbe_chem_comp_rdkit_properties.chi4n 0.961
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.480
_pdbe_chem_comp_rdkit_properties.kappa1 2.121
_pdbe_chem_comp_rdkit_properties.kappa2 3.106
_pdbe_chem_comp_rdkit_properties.kappa3 1.380
_pdbe_chem_comp_rdkit_properties.Phi 0.507
#
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
SRO UniChem ChEMBL CHEMBL39
SRO UniChem DrugBank DB08839
SRO UniChem 'Guide to Pharmacology' 5
SRO UniChem 'KEGG LIGAND' C00780
SRO UniChem ChEBI 28790
SRO UniChem ZINC ZINC000000057058
SRO UniChem eMolecules 969219
SRO UniChem fdasrs 333DO1RDJY
SRO UniChem HMDB HMDB0000259
SRO UniChem Mcule MCULE-8788459983
SRO UniChem NMRShiftDB 60019738
SRO UniChem LINCS LSM-6589
SRO UniChem MetaboLights MTBLC28790
SRO UniChem BRENDA 11272
SRO UniChem BRENDA 11850
SRO UniChem BRENDA 1669
SRO UniChem BRENDA 437
SRO UniChem BRENDA 51429
SRO UniChem ChemicalBook CB6119335
SRO UniChem DailyMed SEROTONIN
SRO UniChem ClinicalTrials SEROTONIN
SRO UniChem rxnorm SEROTONIN
SRO UniChem 'Probes And Drugs' PD013329
SRO UniChem CCDC JECDII
SRO UniChem SureChEMBL SCHEMBL1495
SRO UniChem 'PubChem TPHARMA' 15120541
SRO UniChem PubChem 5202
SRO UniChem Nikkaji J4.107F
SRO UniChem BindingDb 10755
SRO UniChem 'EPA CompTox Dashboard' DTXSID8075330
#
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
SRO OH -2.868 2.748 0.186 ETKDGv3 1
SRO CZ3 -2.402 1.436 0.123 ETKDGv3 2
SRO CH2 -3.366 0.333 -0.176 ETKDGv3 3
SRO CZ2 -2.945 -0.943 -0.246 ETKDGv3 4
SRO CE2 -1.517 -1.217 -0.018 ETKDGv3 5
SRO NE1 -0.861 -2.475 -0.077 ETKDGv3 6
SRO CD1 0.508 -2.160 0.178 ETKDGv3 7
SRO CG 0.657 -0.852 0.390 ETKDGv3 8
SRO CD2 -0.665 -0.248 0.249 ETKDGv3 9
SRO CE3 -1.098 1.158 0.327 ETKDGv3 10
SRO CB 1.955 -0.134 0.601 ETKDGv3 11
SRO CA 2.502 0.392 -0.732 ETKDGv3 12
SRO NZ 3.764 1.103 -0.545 ETKDGv3 13
SRO HOH -2.247 3.524 0.385 ETKDGv3 14
SRO HH2 -4.410 0.565 -0.340 ETKDGv3 15
SRO HZ2 -3.636 -1.746 -0.467 ETKDGv3 16
SRO HNE1 -1.275 -3.406 -0.302 ETKDGv3 17
SRO HD1 1.310 -2.888 0.170 ETKDGv3 18
SRO HE3 -0.383 1.942 0.541 ETKDGv3 19
SRO HB1 2.693 -0.825 1.064 ETKDGv3 20
SRO HB2 1.791 0.713 1.301 ETKDGv3 21
SRO HA1 2.665 -0.456 -1.432 ETKDGv3 22
SRO HA2 1.763 1.084 -1.194 ETKDGv3 23
SRO HNZ1 3.609 1.898 0.117 ETKDGv3 24
SRO HNZ2 4.456 0.453 -0.105 ETKDGv3 25
#