data_NXY # _chem_comp.id NXY _chem_comp.name "3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-20 _chem_comp.pdbx_modified_date 2011-12-23 _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 319.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NXY _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 3QCE _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 NXY C1 C1 C 0 1 Y N N 18.059 28.624 55.752 -2.730 -0.469 -0.022 C1 NXY 1 NXY C2 C2 C 0 1 Y N N 18.104 29.980 56.258 -3.882 0.283 0.032 C2 NXY 2 NXY S3 S3 S 0 1 N N N 18.134 27.111 56.603 -1.121 0.225 -0.210 S3 NXY 3 NXY C4 C4 C 0 1 Y N N 17.942 28.930 54.476 -2.968 -1.827 0.092 C4 NXY 4 NXY S5 S5 S 0 1 Y N N 17.947 31.149 54.896 -5.260 -0.792 0.224 S5 NXY 5 NXY C6 C6 C 0 1 N N N 18.262 30.297 57.673 -3.947 1.691 -0.053 C6 NXY 6 NXY C7 C7 C 0 1 N N N 18.218 26.130 55.115 -0.045 -1.235 -0.212 C7 NXY 7 NXY C8 C8 C 0 1 Y N N 17.870 29.936 53.629 -4.251 -2.167 0.233 C8 NXY 8 NXY O9 O9 O 0 1 N N N 18.541 31.467 57.995 -2.925 2.340 -0.186 O9 NXY 9 NXY O10 O10 O 0 1 N N N 18.132 29.385 58.509 -5.141 2.317 0.013 O10 NXY 10 NXY C11 C11 C 0 1 Y N N 17.987 24.700 55.452 1.390 -0.800 -0.368 C11 NXY 11 NXY C12 C12 C 0 1 Y N N 16.628 24.262 55.522 2.154 -0.525 0.751 C12 NXY 12 NXY C13 C13 C 0 1 Y N N 19.140 23.861 55.680 1.944 -0.683 -1.629 C13 NXY 13 NXY C14 C14 C 0 1 Y N N 16.462 22.895 55.845 3.471 -0.126 0.609 C14 NXY 14 NXY C15 C15 C 0 1 Y N N 18.967 22.494 56.053 3.259 -0.285 -1.773 C15 NXY 15 NXY C16 C16 C 0 1 Y N N 17.605 22.059 56.127 4.023 -0.004 -0.655 C16 NXY 16 NXY CL17 CL17 CL 0 0 N N N 14.877 22.242 55.816 4.430 0.220 2.014 CL17 NXY 17 NXY CL18 CL18 CL 0 0 N N N 17.311 20.431 56.545 5.676 0.496 -0.835 CL18 NXY 18 NXY H4 H4 H 0 1 N N N 17.883 28.010 53.913 -2.173 -2.558 0.069 H4 NXY 19 NXY H7 H7 H 0 1 N N N 17.447 26.470 54.408 -0.161 -1.774 0.728 H7 NXY 20 NXY H7A H7A H 0 1 N N N 19.211 26.243 54.656 -0.319 -1.887 -1.041 H7A NXY 21 NXY H8 H8 H 0 1 N N N 17.792 29.993 52.553 -4.604 -3.182 0.334 H8 NXY 22 NXY HO10 HO10 H 0 0 N N N 18.277 29.732 59.382 -5.084 3.280 -0.054 HO10 NXY 23 NXY H12 H12 H 0 1 N N N 15.793 24.923 55.342 1.722 -0.620 1.736 H12 NXY 24 NXY H13 H13 H 0 1 N N N 20.134 24.268 55.568 1.347 -0.902 -2.503 H13 NXY 25 NXY H15 H15 H 0 1 N N N 19.799 21.839 56.263 3.691 -0.194 -2.759 H15 NXY 26 # 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 NXY C4 C1 SING Y N 1 NXY C1 C2 DOUB Y N 2 NXY C1 S3 SING N N 3 NXY S5 C2 SING Y N 4 NXY C2 C6 SING N N 5 NXY C7 S3 SING N N 6 NXY C8 C4 DOUB Y N 7 NXY C4 H4 SING N N 8 NXY C8 S5 SING Y N 9 NXY C6 O9 DOUB N N 10 NXY C6 O10 SING N N 11 NXY C7 C11 SING N N 12 NXY C7 H7 SING N N 13 NXY C7 H7A SING N N 14 NXY C8 H8 SING N N 15 NXY O10 HO10 SING N N 16 NXY C11 C12 DOUB Y N 17 NXY C11 C13 SING Y N 18 NXY C12 C14 SING Y N 19 NXY C12 H12 SING N N 20 NXY C13 C15 DOUB Y N 21 NXY C13 H13 SING N N 22 NXY CL17 C14 SING N N 23 NXY C14 C16 DOUB Y N 24 NXY C15 C16 SING Y N 25 NXY C15 H15 SING N N 26 NXY C16 CL18 SING N N 27 # 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 NXY SMILES ACDLabs 12.01 "O=C(O)c2sccc2SCc1cc(Cl)c(Cl)cc1" NXY SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2" NXY SMILES CACTVS 3.370 "OC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2" NXY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1CSc2ccsc2C(=O)O)Cl)Cl" NXY SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1CSc2ccsc2C(=O)O)Cl)Cl" NXY InChI InChI 1.03 "InChI=1S/C12H8Cl2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)" NXY InChIKey InChI 1.03 UCHDVTOVFHVWOS-UHFFFAOYSA-N # 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 NXY "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid" NXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic 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 NXY "Create component" 2011-01-20 RCSB NXY "Modify aromatic_flag" 2011-06-04 RCSB NXY "Modify descriptor" 2011-06-04 RCSB #