data_8S3 # _chem_comp.id 8S3 _chem_comp.name "2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-07 _chem_comp.pdbx_modified_date 2019-05-24 _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 377.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8S3 _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 5YAJ _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.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 8S3 C10 C1 C 0 1 Y N N 29.468 -8.257 -29.392 1.125 1.092 0.065 C10 8S3 1 8S3 C11 C2 C 0 1 Y N N 30.646 -8.467 -30.103 -0.190 0.886 -0.300 C11 8S3 2 8S3 C13 C3 C 0 1 Y N N 31.275 -7.408 -30.746 -0.567 -0.309 -0.902 C13 8S3 3 8S3 C15 C4 C 0 1 Y N N 32.527 -8.167 -32.653 -2.917 0.154 -0.605 C15 8S3 4 8S3 C16 C5 C 0 1 Y N N 31.507 -8.961 -33.169 -3.623 1.166 -1.244 C16 8S3 5 8S3 C17 C6 C 0 1 Y N N 31.645 -9.557 -34.417 -4.633 1.830 -0.579 C17 8S3 6 8S3 C18 C7 C 0 1 Y N N 32.804 -9.358 -35.157 -4.952 1.495 0.728 C18 8S3 7 8S3 C19 C8 C 0 1 Y N N 33.824 -8.566 -34.644 -4.264 0.495 1.378 C19 8S3 8 8S3 C20 C9 C 0 1 Y N N 33.683 -7.976 -33.394 -3.241 -0.192 0.717 C20 8S3 9 8S3 C21 C10 C 0 1 N N N 34.789 -7.120 -32.851 -2.502 -1.263 1.406 C21 8S3 10 8S3 O23 O1 O 0 1 N N N 34.525 -6.291 -31.954 -2.726 -1.503 2.714 O23 8S3 11 8S3 O22 O2 O 0 1 N N N 35.944 -7.257 -33.309 -1.690 -1.930 0.796 O22 8S3 12 8S3 N14 N1 N 0 1 N N N 32.428 -7.580 -31.436 -1.900 -0.516 -1.271 N14 8S3 13 8S3 C02 C11 C 0 1 Y N N 30.728 -6.139 -30.658 0.381 -1.299 -1.139 C02 8S3 14 8S3 CL1 CL1 CL 0 0 N N N 31.524 -4.749 -31.467 -0.091 -2.790 -1.893 CL1 8S3 15 8S3 CL2 CL2 CL 0 0 N N N 31.331 -10.126 -30.186 -1.376 2.119 -0.005 CL2 8S3 16 8S3 C04 C12 C 0 1 Y N N 28.909 -6.986 -29.313 2.076 0.101 -0.172 C04 8S3 17 8S3 C03 C13 C 0 1 Y N N 29.557 -5.931 -29.944 1.697 -1.096 -0.776 C03 8S3 18 8S3 C05 C14 C 0 1 Y N N 27.646 -6.765 -28.536 3.492 0.323 0.214 C05 8S3 19 8S3 C09 C15 C 0 1 Y N N 27.255 -7.431 -27.269 4.225 -0.344 1.154 C09 8S3 20 8S3 C24 C16 C 0 1 N N N 27.852 -8.458 -26.343 3.757 -1.479 2.028 C24 8S3 21 8S3 O08 O3 O 0 1 Y N N 26.046 -6.922 -26.934 5.445 0.211 1.142 O08 8S3 22 8S3 N07 N2 N 0 1 Y N N 25.623 -6.023 -27.828 5.524 1.104 0.332 N07 8S3 23 8S3 C06 C17 C 0 1 Y N N 26.567 -5.905 -28.809 4.407 1.278 -0.311 C06 8S3 24 8S3 C25 C18 C 0 1 N N N 26.424 -4.976 -29.988 4.135 2.290 -1.394 C25 8S3 25 8S3 H1 H1 H 0 1 N N N 28.985 -9.087 -28.898 1.417 2.022 0.530 H1 8S3 26 8S3 H2 H2 H 0 1 N N N 30.604 -9.115 -32.597 -3.380 1.433 -2.262 H2 8S3 27 8S3 H3 H3 H 0 1 N N N 30.852 -10.175 -34.811 -5.178 2.616 -1.080 H3 8S3 28 8S3 H4 H4 H 0 1 N N N 32.912 -9.818 -36.128 -5.742 2.024 1.240 H4 8S3 29 8S3 H5 H5 H 0 1 N N N 34.726 -8.409 -35.217 -4.517 0.238 2.396 H5 8S3 30 8S3 H6 H6 H 0 1 N N N 35.316 -5.824 -31.711 -2.216 -2.216 3.122 H6 8S3 31 8S3 H7 H7 H 0 1 N N N 33.272 -7.248 -31.014 -2.114 -1.128 -1.993 H7 8S3 32 8S3 H8 H8 H 0 1 N N N 29.143 -4.936 -29.878 2.433 -1.865 -0.960 H8 8S3 33 8S3 H9 H9 H 0 1 N N N 27.168 -8.634 -25.500 3.945 -2.427 1.525 H9 8S3 34 8S3 H10 H10 H 0 1 N N N 28.008 -9.399 -26.891 4.298 -1.456 2.974 H10 8S3 35 8S3 H11 H11 H 0 1 N N N 28.816 -8.091 -25.962 2.689 -1.374 2.218 H11 8S3 36 8S3 H12 H12 H 0 1 N N N 25.468 -4.437 -29.917 3.770 3.213 -0.945 H12 8S3 37 8S3 H13 H13 H 0 1 N N N 27.253 -4.253 -29.988 5.056 2.492 -1.942 H13 8S3 38 8S3 H14 H14 H 0 1 N N N 26.447 -5.560 -30.920 3.384 1.896 -2.079 H14 8S3 39 # # 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 8S3 C18 C19 DOUB Y N 1 8S3 C18 C17 SING Y N 2 8S3 C19 C20 SING Y N 3 8S3 C17 C16 DOUB Y N 4 8S3 C20 C21 SING N N 5 8S3 C20 C15 DOUB Y N 6 8S3 O22 C21 DOUB N N 7 8S3 C16 C15 SING Y N 8 8S3 C21 O23 SING N N 9 8S3 C15 N14 SING N N 10 8S3 CL1 C02 SING N N 11 8S3 N14 C13 SING N N 12 8S3 C13 C02 DOUB Y N 13 8S3 C13 C11 SING Y N 14 8S3 C02 C03 SING Y N 15 8S3 CL2 C11 SING N N 16 8S3 C11 C10 DOUB Y N 17 8S3 C25 C06 SING N N 18 8S3 C03 C04 DOUB Y N 19 8S3 C10 C04 SING Y N 20 8S3 C04 C05 SING N N 21 8S3 C06 C05 SING Y N 22 8S3 C06 N07 DOUB Y N 23 8S3 C05 C09 DOUB Y N 24 8S3 N07 O08 SING Y N 25 8S3 C09 O08 SING Y N 26 8S3 C09 C24 SING N N 27 8S3 C10 H1 SING N N 28 8S3 C16 H2 SING N N 29 8S3 C17 H3 SING N N 30 8S3 C18 H4 SING N N 31 8S3 C19 H5 SING N N 32 8S3 O23 H6 SING N N 33 8S3 N14 H7 SING N N 34 8S3 C03 H8 SING N N 35 8S3 C24 H9 SING N N 36 8S3 C24 H10 SING N N 37 8S3 C24 H11 SING N N 38 8S3 C25 H12 SING N N 39 8S3 C25 H13 SING N N 40 8S3 C25 H14 SING N N 41 # # 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 8S3 InChI InChI 1.03 "InChI=1S/C18H14Cl2N2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24)" 8S3 InChIKey InChI 1.03 VUXZATVQMFSUCM-UHFFFAOYSA-N 8S3 SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2" 8S3 SMILES CACTVS 3.385 "Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2" 8S3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)O)Cl" 8S3 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)O)Cl" # _pdbx_chem_comp_identifier.comp_id 8S3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]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 8S3 "Create component" 2017-09-07 PDBJ 8S3 "Initial release" 2019-05-29 RCSB ##