data_3X2 # _chem_comp.id 3X2 _chem_comp.name "2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl 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 2013-08-01 _chem_comp.pdbx_modified_date 2014-07-18 _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 357.814 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3X2 _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 4LS1 _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 3X2 C1 C1 C 0 1 Y N N 33.601 -21.254 23.340 5.883 0.751 0.056 C1 3X2 1 3X2 C2 C2 C 0 1 Y N N 33.894 -21.405 21.984 6.893 -0.181 -0.056 C2 3X2 2 3X2 C3 C3 C 0 1 Y N N 32.958 -21.936 21.096 6.596 -1.532 -0.156 C3 3X2 3 3X2 C4 C4 C 0 1 Y N N 31.698 -22.325 21.546 5.287 -1.964 -0.144 C4 3X2 4 3X2 C5 C5 C 0 1 Y N N 31.355 -22.191 22.889 4.248 -1.038 -0.031 C5 3X2 5 3X2 C6 C6 C 0 1 Y N N 32.360 -21.638 23.843 4.550 0.337 0.070 C6 3X2 6 3X2 C7 C7 C 0 1 N N N 32.088 -21.446 25.318 3.467 1.327 0.196 C7 3X2 7 3X2 O8 O8 O 0 1 N N N 31.182 -22.081 25.910 2.636 1.211 1.076 O8 3X2 8 3X2 O9 O9 O 0 1 N N N 32.809 -20.633 25.943 3.396 2.362 -0.664 O9 3X2 9 3X2 C10 C10 C 0 1 N N N 30.013 -22.631 23.332 2.849 -1.492 -0.018 C10 3X2 10 3X2 N11 N11 N 0 1 N N N 28.997 -22.016 22.928 1.883 -0.622 -0.029 N11 3X2 11 3X2 N12 N12 N 0 1 N N N 27.796 -22.386 23.319 0.551 -1.054 -0.017 N12 3X2 12 3X2 C13 C13 C 0 1 Y N N 26.787 -22.334 22.428 -0.479 -0.128 -0.029 C13 3X2 13 3X2 N14 N14 N 0 1 Y N N 25.620 -22.996 22.569 -1.745 -0.413 -0.019 N14 3X2 14 3X2 C15 C15 C 0 1 Y N N 24.770 -22.772 21.509 -2.591 0.607 -0.033 C15 3X2 15 3X2 C16 C16 C 0 1 Y N N 25.273 -21.918 20.507 -2.023 1.827 -0.055 C16 3X2 16 3X2 S17 S17 S 0 1 Y N N 26.866 -21.419 20.978 -0.273 1.621 -0.051 S17 3X2 17 3X2 C18 C18 C 0 1 Y N N 23.418 -23.390 21.399 -4.062 0.417 -0.025 C18 3X2 18 3X2 C19 C19 C 0 1 Y N N 22.461 -23.330 22.402 -4.601 -0.868 -0.002 C19 3X2 19 3X2 C20 C20 C 0 1 Y N N 21.222 -23.937 22.238 -5.972 -1.038 0.006 C20 3X2 20 3X2 C21 C21 C 0 1 Y N N 20.934 -24.618 21.065 -6.808 0.063 -0.009 C21 3X2 21 3X2 C22 C22 C 0 1 Y N N 21.901 -24.686 20.072 -6.278 1.341 -0.033 C22 3X2 22 3X2 C23 C23 C 0 1 Y N N 23.136 -24.078 20.234 -4.910 1.523 -0.035 C23 3X2 23 3X2 CL1 CL1 CL 0 0 N N N 22.777 -22.468 23.934 -3.553 -2.252 0.017 CL1 3X2 24 3X2 H1 H1 H 0 1 N N N 34.342 -20.836 24.005 6.123 1.801 0.138 H1 3X2 25 3X2 H2 H2 H 0 1 N N N 34.864 -21.105 21.615 7.923 0.144 -0.067 H2 3X2 26 3X2 H3 H3 H 0 1 N N N 33.212 -22.046 20.052 7.397 -2.251 -0.244 H3 3X2 27 3X2 H4 H4 H 0 1 N N N 30.982 -22.733 20.848 5.066 -3.018 -0.222 H4 3X2 28 3X2 H5 H5 H 0 1 N N N 32.545 -20.611 26.855 2.668 2.986 -0.542 H5 3X2 29 3X2 H6 H6 H 0 1 N N N 29.909 -23.475 23.998 2.625 -2.548 0.000 H6 3X2 30 3X2 H7 H7 H 0 1 N N N 27.636 -22.698 24.255 0.349 -2.003 -0.001 H7 3X2 31 3X2 H8 H8 H 0 1 N N N 24.757 -21.626 19.604 -2.550 2.770 -0.068 H8 3X2 32 3X2 H9 H9 H 0 1 N N N 20.484 -23.878 23.024 -6.392 -2.033 0.024 H9 3X2 33 3X2 H10 H10 H 0 1 N N N 19.972 -25.088 20.926 -7.879 -0.075 -0.003 H10 3X2 34 3X2 H11 H11 H 0 1 N N N 21.688 -25.221 19.158 -6.936 2.197 -0.041 H11 3X2 35 3X2 H12 H12 H 0 1 N N N 23.877 -24.142 19.451 -4.497 2.521 -0.053 H12 3X2 36 # 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 3X2 C22 C23 DOUB Y N 1 3X2 C22 C21 SING Y N 2 3X2 C23 C18 SING Y N 3 3X2 C16 S17 SING Y N 4 3X2 C16 C15 DOUB Y N 5 3X2 S17 C13 SING Y N 6 3X2 C21 C20 DOUB Y N 7 3X2 C3 C4 DOUB Y N 8 3X2 C3 C2 SING Y N 9 3X2 C18 C15 SING N N 10 3X2 C18 C19 DOUB Y N 11 3X2 C15 N14 SING Y N 12 3X2 C4 C5 SING Y N 13 3X2 C2 C1 DOUB Y N 14 3X2 C20 C19 SING Y N 15 3X2 C19 CL1 SING N N 16 3X2 C13 N14 DOUB Y N 17 3X2 C13 N12 SING N N 18 3X2 C5 C10 SING N N 19 3X2 C5 C6 DOUB Y N 20 3X2 N11 N12 SING N N 21 3X2 N11 C10 DOUB N E 22 3X2 C1 C6 SING Y N 23 3X2 C6 C7 SING N N 24 3X2 C7 O8 DOUB N N 25 3X2 C7 O9 SING N N 26 3X2 C1 H1 SING N N 27 3X2 C2 H2 SING N N 28 3X2 C3 H3 SING N N 29 3X2 C4 H4 SING N N 30 3X2 O9 H5 SING N N 31 3X2 C10 H6 SING N N 32 3X2 N12 H7 SING N N 33 3X2 C16 H8 SING N N 34 3X2 C20 H9 SING N N 35 3X2 C21 H10 SING N N 36 3X2 C22 H11 SING N N 37 3X2 C23 H12 SING N N 38 # 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 3X2 SMILES ACDLabs 12.01 "O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3" 3X2 InChI InChI 1.03 "InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+" 3X2 InChIKey InChI 1.03 DDEIFUOYHWEWSS-DJKKODMXSA-N 3X2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl" 3X2 SMILES CACTVS 3.385 "OC(=O)c1ccccc1C=NNc2scc(n2)c3ccccc3Cl" 3X2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl)C(=O)O" 3X2 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C=NNc2nc(cs2)c3ccccc3Cl)C(=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 3X2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid" 3X2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]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 3X2 "Create component" 2013-08-01 PDBJ 3X2 "Initial release" 2014-07-23 RCSB #