data_WQS # _chem_comp.id WQS _chem_comp.name "2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-09 _chem_comp.pdbx_modified_date 2016-03-18 _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 209.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WQS _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 5FYT _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.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 WQS C01 C01 C 0 1 N N N 86.104 66.172 13.635 1.454 1.017 -0.397 C01 WQS 1 WQS C02 C02 C 0 1 N N S 86.112 64.753 14.190 0.732 0.021 0.512 C02 WQS 2 WQS C03 C03 C 0 1 N N N 87.337 64.388 14.675 1.128 -1.399 0.165 C03 WQS 3 WQS N04 N04 N 0 1 N N N 87.880 63.268 14.212 0.011 -2.039 -0.220 N04 WQS 4 WQS C05 C05 C 0 1 Y N N 86.910 62.729 13.179 -1.113 -1.212 -0.175 C05 WQS 5 WQS C06 C06 C 0 1 Y N N 86.912 61.622 12.358 -2.447 -1.471 -0.486 C06 WQS 6 WQS C07 C07 C 0 1 Y N N 85.821 61.405 11.494 -3.394 -0.475 -0.359 C07 WQS 7 WQS C08 C08 C 0 1 Y N N 84.728 62.329 11.459 -3.028 0.787 0.076 C08 WQS 8 WQS C09 C09 C 0 1 Y N N 84.727 63.466 12.297 -1.703 1.051 0.387 C09 WQS 9 WQS C10 C10 C 0 1 Y N N 85.785 63.686 13.151 -0.758 0.058 0.261 C10 WQS 10 WQS F11 F11 F 0 1 N N N 83.695 62.117 10.624 -3.959 1.758 0.198 F11 WQS 11 WQS O12 O12 O 0 1 N N N 87.886 65.040 15.533 2.244 -1.870 0.223 O12 WQS 12 WQS C13 C13 C 0 1 N N N 84.678 66.672 13.484 2.933 0.979 -0.108 C13 WQS 13 WQS O14 O14 O 0 1 N N N 84.127 66.607 12.354 3.365 0.233 0.738 O14 WQS 14 WQS O15 O15 O 0 1 N N N 84.043 67.137 14.478 3.770 1.776 -0.791 O15 WQS 15 WQS H011 H011 H 0 0 N N N 86.649 66.834 14.324 1.281 0.749 -1.439 H011 WQS 16 WQS H012 H012 H 0 0 N N N 86.597 66.180 12.652 1.073 2.021 -0.212 H012 WQS 17 WQS H02 H02 H 0 1 N N N 85.356 64.695 14.987 0.950 0.233 1.559 H02 WQS 18 WQS H04 H04 H 0 1 N N N 88.751 62.863 14.488 -0.012 -2.968 -0.497 H04 WQS 19 WQS H06 H06 H 0 1 N N N 87.740 60.929 12.377 -2.740 -2.453 -0.826 H06 WQS 20 WQS H07 H07 H 0 1 N N N 85.809 60.536 10.853 -4.426 -0.682 -0.602 H07 WQS 21 WQS H09 H09 H 0 1 N N N 83.900 64.160 12.268 -1.413 2.034 0.726 H09 WQS 22 WQS H15 H15 H 0 1 N N N 83.169 67.391 14.205 4.710 1.716 -0.571 H15 WQS 23 # 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 WQS C01 C02 SING N N 1 WQS C01 C13 SING N N 2 WQS C02 C03 SING N N 3 WQS C02 C10 SING N N 4 WQS C03 N04 SING N N 5 WQS C03 O12 DOUB N N 6 WQS N04 C05 SING N N 7 WQS C05 C06 DOUB Y N 8 WQS C05 C10 SING Y N 9 WQS C06 C07 SING Y N 10 WQS C07 C08 DOUB Y N 11 WQS C08 C09 SING Y N 12 WQS C08 F11 SING N N 13 WQS C09 C10 DOUB Y N 14 WQS C13 O14 DOUB N N 15 WQS C13 O15 SING N N 16 WQS C01 H011 SING N N 17 WQS C01 H012 SING N N 18 WQS C02 H02 SING N N 19 WQS N04 H04 SING N N 20 WQS C06 H06 SING N N 21 WQS C07 H07 SING N N 22 WQS C09 H09 SING N N 23 WQS O15 H15 SING N N 24 # 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 WQS InChI InChI 1.03 "InChI=1S/C10H8FNO3/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(15)12-8/h1-3,7H,4H2,(H,12,15)(H,13,14)/t7-/m0/s1" WQS InChIKey InChI 1.03 GOJAJUSLXBXIJY-ZETCQYMHSA-N WQS SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H]1C(=O)Nc2ccc(F)cc12" WQS SMILES CACTVS 3.385 "OC(=O)C[CH]1C(=O)Nc2ccc(F)cc12" WQS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1F)[C@@H](C(=O)N2)CC(=O)O" WQS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1F)C(C(=O)N2)CC(=O)O" # 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 WQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic 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 WQS "Create component" 2016-03-09 EBI WQS "Initial release" 2016-03-23 RCSB #