data_8S9 # _chem_comp.id 8S9 _chem_comp.name "3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H13 Cl2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-18 _chem_comp.pdbx_modified_date 2018-02-23 _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 410.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8S9 _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 5MWA _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 8S9 C01 C1 C 0 1 Y N N -10.229 -7.562 20.685 -4.159 1.789 -0.208 C01 8S9 1 8S9 C02 C2 C 0 1 Y N N -11.059 -6.780 21.482 -5.529 1.617 -0.235 C02 8S9 2 8S9 C03 C3 C 0 1 Y N N -12.326 -6.459 21.034 -6.075 0.355 -0.101 C03 8S9 3 8S9 C04 C4 C 0 1 Y N N -12.771 -6.938 19.811 -5.243 -0.755 0.065 C04 8S9 4 8S9 C05 C5 C 0 1 Y N N -11.963 -7.710 18.997 -3.860 -0.588 0.094 C05 8S9 5 8S9 C06 C6 C 0 1 Y N N -10.687 -7.994 19.447 -3.316 0.687 -0.048 C06 8S9 6 8S9 C07 C7 C 0 1 N N N -14.179 -6.545 19.380 -5.829 -2.104 0.211 C07 8S9 7 8S9 O01 O1 O 0 1 N N N -14.928 -7.407 18.848 -5.105 -3.068 0.355 O01 8S9 8 8S9 O02 O2 O 0 1 N N N -14.527 -5.342 19.572 -7.167 -2.264 0.183 O02 8S9 9 8S9 C08 C8 C 0 1 Y N N -7.945 -9.777 18.054 0.114 1.817 -0.068 C08 8S9 10 8S9 O03 O3 O 0 1 Y N N -8.457 -8.912 18.923 -1.214 2.051 -0.146 O03 8S9 11 8S9 C09 C9 C 0 1 Y N N -9.762 -8.841 18.643 -1.850 0.874 -0.019 C09 8S9 12 8S9 N01 N1 N 0 1 Y N N -10.066 -9.593 17.591 -0.967 -0.083 0.134 N01 8S9 13 8S9 C10 C10 C 0 1 Y N N -8.932 -10.184 17.186 0.267 0.454 0.105 C10 8S9 14 8S9 C11 C11 C 0 1 Y N N -9.093 -13.370 14.382 3.944 -1.643 0.501 C11 8S9 15 8S9 C12 C12 C 0 1 Y N N -9.779 -12.238 14.065 3.764 -0.437 1.156 C12 8S9 16 8S9 C13 C13 C 0 1 Y N N -9.754 -11.160 14.943 2.572 0.248 1.030 C13 8S9 17 8S9 C14 C14 C 0 1 Y N N -8.967 -11.233 16.088 1.548 -0.276 0.242 C14 8S9 18 8S9 C15 C15 C 0 1 Y N N -8.303 -12.408 16.391 1.735 -1.492 -0.415 C15 8S9 19 8S9 C16 C16 C 0 1 Y N N -8.366 -13.477 15.532 2.931 -2.169 -0.283 C16 8S9 20 8S9 CL01 CL1 CL 0 0 N N N -7.482 -14.962 15.922 3.165 -3.682 -1.101 CL01 8S9 21 8S9 C17 C17 C 0 1 Y N N -3.840 -10.621 18.528 3.217 4.703 -0.324 C17 8S9 22 8S9 C18 C18 C 0 1 Y N N -4.624 -10.252 19.624 2.136 4.926 0.511 C18 8S9 23 8S9 C19 C19 C 0 1 Y N N -5.971 -9.968 19.435 1.124 3.993 0.599 C19 8S9 24 8S9 C20 C20 C 0 1 Y N N -6.481 -10.091 18.147 1.192 2.820 -0.157 C20 8S9 25 8S9 C21 C21 C 0 1 Y N N -5.716 -10.447 17.052 2.287 2.602 -0.998 C21 8S9 26 8S9 C22 C22 C 0 1 Y N N -4.367 -10.722 17.242 3.288 3.546 -1.080 C22 8S9 27 8S9 CL02 CL2 CL 0 0 N N N -9.184 -14.738 13.255 5.448 -2.495 0.658 CL02 8S9 28 8S9 H1 H1 H 0 1 N N N -9.240 -7.830 21.025 -3.739 2.779 -0.314 H1 8S9 29 8S9 H2 H2 H 0 1 N N N -10.716 -6.427 22.443 -6.176 2.472 -0.363 H2 8S9 30 8S9 H3 H3 H 0 1 N N N -12.970 -5.835 21.636 -7.147 0.227 -0.123 H3 8S9 31 8S9 H4 H4 H 0 1 N N N -12.316 -8.078 18.045 -3.212 -1.443 0.218 H4 8S9 32 8S9 H5 H5 H 0 1 N N N -15.414 -5.214 19.257 -7.503 -3.165 0.282 H5 8S9 33 8S9 H6 H6 H 0 1 N N N -10.336 -12.178 13.142 4.557 -0.031 1.766 H6 8S9 34 8S9 H7 H7 H 0 1 N N N -10.339 -10.276 14.738 2.432 1.189 1.542 H7 8S9 35 8S9 H8 H8 H 0 1 N N N -7.734 -12.485 17.306 0.945 -1.903 -1.027 H8 8S9 36 8S9 H9 H9 H 0 1 N N N -2.793 -10.835 18.682 4.006 5.437 -0.389 H9 8S9 37 8S9 H10 H10 H 0 1 N N N -4.187 -10.188 20.610 2.085 5.833 1.095 H10 8S9 38 8S9 H11 H11 H 0 1 N N N -6.599 -9.663 20.259 0.281 4.168 1.251 H11 8S9 39 8S9 H12 H12 H 0 1 N N N -6.158 -10.510 16.069 2.344 1.699 -1.588 H12 8S9 40 8S9 H13 H13 H 0 1 N N N -3.740 -11.008 16.410 4.135 3.379 -1.729 H13 8S9 41 # 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 8S9 CL02 C11 SING N N 1 8S9 C12 C11 DOUB Y N 2 8S9 C12 C13 SING Y N 3 8S9 C11 C16 SING Y N 4 8S9 C13 C14 DOUB Y N 5 8S9 C16 CL01 SING N N 6 8S9 C16 C15 DOUB Y N 7 8S9 C14 C15 SING Y N 8 8S9 C14 C10 SING N N 9 8S9 C21 C22 DOUB Y N 10 8S9 C21 C20 SING Y N 11 8S9 C10 N01 SING Y N 12 8S9 C10 C08 DOUB Y N 13 8S9 C22 C17 SING Y N 14 8S9 N01 C09 DOUB Y N 15 8S9 C08 C20 SING N N 16 8S9 C08 O03 SING Y N 17 8S9 C20 C19 DOUB Y N 18 8S9 C17 C18 DOUB Y N 19 8S9 C09 O03 SING Y N 20 8S9 C09 C06 SING N N 21 8S9 O01 C07 DOUB N N 22 8S9 C05 C06 DOUB Y N 23 8S9 C05 C04 SING Y N 24 8S9 C07 O02 SING N N 25 8S9 C07 C04 SING N N 26 8S9 C19 C18 SING Y N 27 8S9 C06 C01 SING Y N 28 8S9 C04 C03 DOUB Y N 29 8S9 C01 C02 DOUB Y N 30 8S9 C03 C02 SING Y N 31 8S9 C01 H1 SING N N 32 8S9 C02 H2 SING N N 33 8S9 C03 H3 SING N N 34 8S9 C05 H4 SING N N 35 8S9 O02 H5 SING N N 36 8S9 C12 H6 SING N N 37 8S9 C13 H7 SING N N 38 8S9 C15 H8 SING N N 39 8S9 C17 H9 SING N N 40 8S9 C18 H10 SING N N 41 8S9 C19 H11 SING N N 42 8S9 C21 H12 SING N N 43 8S9 C22 H13 SING N N 44 # 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 8S9 InChI InChI 1.03 "InChI=1S/C22H13Cl2NO3/c23-17-10-9-14(12-18(17)24)19-20(13-5-2-1-3-6-13)28-21(25-19)15-7-4-8-16(11-15)22(26)27/h1-12H,(H,26,27)" 8S9 InChIKey InChI 1.03 PQUPXYCKNHJSHO-UHFFFAOYSA-N 8S9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4" 8S9 SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4" 8S9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4)Cl)Cl" 8S9 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4)Cl)Cl" # 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 8S9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic 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 8S9 "Create component" 2017-01-18 EBI 8S9 "Initial release" 2018-02-28 RCSB #