data_9BY # _chem_comp.id 9BY _chem_comp.name "[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-17 _chem_comp.pdbx_modified_date 2017-09-22 _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 259.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9BY _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 5VDW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 9BY N3 N1 N 0 1 Y N N -30.962 16.480 -25.314 2.332 0.365 -0.460 N3 9BY 1 9BY C4 C1 C 0 1 Y N N -30.004 19.622 -22.345 -1.965 -0.090 -0.305 C4 9BY 2 9BY N2 N2 N 0 1 Y N N -30.177 18.422 -23.035 -0.656 0.331 -0.448 N2 9BY 3 9BY C7 C2 C 0 1 Y N N -30.753 18.757 -24.244 0.148 -0.718 -0.089 C7 9BY 4 9BY C6 C3 C 0 1 Y N N -30.472 21.941 -22.783 -3.088 -2.125 0.376 C6 9BY 5 9BY C9 C4 C 0 1 N N N -28.475 17.032 -21.865 -0.061 2.564 0.290 C9 9BY 6 9BY C8 C5 C 0 1 N N N -29.832 17.102 -22.524 -0.212 1.651 -0.900 C8 9BY 7 9BY C1 C6 C 0 1 Y N N -29.958 22.242 -21.530 -4.301 -1.510 0.165 C1 9BY 8 9BY C2 C7 C 0 1 Y N N -29.472 21.241 -20.695 -4.357 -0.194 -0.271 C2 9BY 9 9BY C3 C8 C 0 1 Y N N -29.488 19.911 -21.092 -3.197 0.513 -0.511 C3 9BY 10 9BY C5 C9 C 0 1 Y N N -30.493 20.610 -23.191 -1.903 -1.422 0.143 C5 9BY 11 9BY N1 N3 N 0 1 Y N N -30.959 20.051 -24.380 -0.591 -1.744 0.261 N1 9BY 12 9BY O1 O1 O 0 1 N N N -28.320 16.572 -20.751 0.339 3.834 0.115 O1 9BY 13 9BY O2 O2 O 0 1 N N N -27.501 17.513 -22.594 -0.299 2.154 1.401 O2 9BY 14 9BY C10 C10 C 0 1 Y N N -31.143 17.857 -25.340 1.624 -0.698 -0.096 C10 9BY 15 9BY C11 C11 C 0 1 Y N N -31.712 18.328 -26.480 2.378 -1.760 0.268 C11 9BY 16 9BY S1 S1 S 0 1 Y N N -32.050 17.071 -27.578 4.071 -1.300 0.110 S1 9BY 17 9BY C12 C12 C 0 1 Y N N -31.395 15.966 -26.422 3.613 0.258 -0.423 C12 9BY 18 9BY H1 H1 H 0 1 N N N -30.848 22.722 -23.428 -3.053 -3.150 0.714 H1 9BY 19 9BY H2 H2 H 0 1 N N N -30.591 16.809 -21.784 0.746 1.558 -1.410 H2 9BY 20 9BY H3 H3 H 0 1 N N N -29.845 16.392 -23.364 -0.950 2.068 -1.586 H3 9BY 21 9BY H4 H4 H 0 1 N N N -29.935 23.269 -21.198 -5.217 -2.056 0.339 H4 9BY 22 9BY H5 H5 H 0 1 N N N -29.077 21.502 -19.724 -5.315 0.277 -0.433 H5 9BY 23 9BY H6 H6 H 0 1 N N N -29.112 19.130 -20.448 -3.248 1.534 -0.860 H6 9BY 24 9BY H7 H7 H 0 1 N N N -27.402 16.622 -20.512 0.422 4.381 0.908 H7 9BY 25 9BY H8 H8 H 0 1 N N N -31.924 19.370 -26.667 2.007 -2.720 0.596 H8 9BY 26 9BY H9 H9 H 0 1 N N N -31.349 14.904 -26.613 4.304 1.043 -0.693 H9 9BY 27 # 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 9BY S1 C11 SING Y N 1 9BY S1 C12 SING Y N 2 9BY C11 C10 DOUB Y N 3 9BY C12 N3 DOUB Y N 4 9BY C10 N3 SING Y N 5 9BY C10 C7 SING N N 6 9BY N1 C7 DOUB Y N 7 9BY N1 C5 SING Y N 8 9BY C7 N2 SING Y N 9 9BY C5 C6 DOUB Y N 10 9BY C5 C4 SING Y N 11 9BY N2 C8 SING N N 12 9BY N2 C4 SING Y N 13 9BY C6 C1 SING Y N 14 9BY O2 C9 DOUB N N 15 9BY C8 C9 SING N N 16 9BY C4 C3 DOUB Y N 17 9BY C9 O1 SING N N 18 9BY C1 C2 DOUB Y N 19 9BY C3 C2 SING Y N 20 9BY C6 H1 SING N N 21 9BY C8 H2 SING N N 22 9BY C8 H3 SING N N 23 9BY C1 H4 SING N N 24 9BY C2 H5 SING N N 25 9BY C3 H6 SING N N 26 9BY O1 H7 SING N N 27 9BY C11 H8 SING N N 28 9BY C12 H9 SING N N 29 # 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 9BY SMILES ACDLabs 12.01 "n3c(c2n(c1ccccc1n2)CC(O)=O)csc3" 9BY InChI InChI 1.03 "InChI=1S/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17)" 9BY InChIKey InChI 1.03 QJFKGTPZZBLCJY-UHFFFAOYSA-N 9BY SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cn1c2ccccc2nc1c3cscn3" 9BY SMILES CACTVS 3.385 "OC(=O)Cn1c2ccccc2nc1c3cscn3" 9BY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(n2CC(=O)O)c3cscn3" 9BY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(n2CC(=O)O)c3cscn3" # 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 9BY "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid" 9BY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-(1,3-thiazol-4-yl)benzimidazol-1-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 9BY "Create component" 2017-04-17 RCSB 9BY "Initial release" 2017-09-27 RCSB #