data_1A3 # _chem_comp.id 1A3 _chem_comp.name "N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-15 _chem_comp.pdbx_modified_date 2013-03-29 _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 346.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1A3 _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 4HXS _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 1A3 CAH CAH C 0 1 Y N N -0.157 7.151 1.379 -4.234 1.717 0.825 CAH 1A3 1 1A3 CAE CAE C 0 1 Y N N 0.859 6.210 1.472 -5.399 2.338 0.416 CAE 1A3 2 1A3 CAD CAD C 0 1 Y N N 0.889 5.305 2.521 -5.703 2.421 -0.930 CAD 1A3 3 1A3 CAF CAF C 0 1 Y N N -0.102 5.347 3.487 -4.840 1.884 -1.867 CAF 1A3 4 1A3 CAI CAI C 0 1 Y N N -1.114 6.293 3.397 -3.674 1.264 -1.459 CAI 1A3 5 1A3 CAR CAR C 0 1 Y N N -1.159 7.191 2.341 -3.371 1.180 -0.112 CAR 1A3 6 1A3 CAN CAN C 0 1 N N N -2.250 8.215 2.252 -2.101 0.503 0.333 CAN 1A3 7 1A3 SAW SAW S 0 1 N N N -3.895 7.553 2.148 -2.420 -1.262 0.606 SAW 1A3 8 1A3 OAB OAB O 0 1 N N N -3.860 6.124 2.320 -3.335 -1.443 1.677 OAB 1A3 9 1A3 OAC OAC O 0 1 N N N -4.681 8.166 3.226 -2.600 -1.933 -0.633 OAC 1A3 10 1A3 NAO NAO N 0 1 N N N -4.605 7.945 0.723 -0.987 -1.855 1.188 NAO 1A3 11 1A3 CAS CAS C 0 1 Y N N -5.961 7.711 0.269 0.156 -1.831 0.386 CAS 1A3 12 1A3 CAM CAM C 0 1 Y N N -6.907 6.879 0.889 1.151 -0.896 0.626 CAM 1A3 13 1A3 CAJ CAJ C 0 1 Y N N -6.317 8.370 -0.900 0.299 -2.747 -0.650 CAJ 1A3 14 1A3 CAG CAG C 0 1 Y N N -7.577 8.236 -1.460 1.429 -2.727 -1.446 CAG 1A3 15 1A3 CAK CAK C 0 1 Y N N -8.508 7.420 -0.842 2.422 -1.796 -1.218 CAK 1A3 16 1A3 CAT CAT C 0 1 Y N N -8.186 6.749 0.327 2.291 -0.875 -0.177 CAT 1A3 17 1A3 CAU CAU C 0 1 N N N -9.265 5.889 0.895 3.354 0.123 0.069 CAU 1A3 18 1A3 CAL CAL C 0 1 N N N -9.142 4.880 1.918 3.252 1.017 1.061 CAL 1A3 19 1A3 SAQ SAQ S 0 1 N N N -10.561 4.229 2.156 4.733 1.988 0.974 SAQ 1A3 20 1A3 CAV CAV C 0 1 N N N -11.474 5.014 1.086 5.396 1.107 -0.416 CAV 1A3 21 1A3 OAA OAA O 0 1 N N N -12.803 4.849 0.861 6.454 1.309 -0.983 OAA 1A3 22 1A3 NAP NAP N 0 1 N N N -10.679 5.957 0.395 4.482 0.164 -0.705 NAP 1A3 23 1A3 H1 H1 H 0 1 N N N -0.169 7.853 0.558 -3.995 1.656 1.876 H1 1A3 24 1A3 H2 H2 H 0 1 N N N 1.633 6.183 0.720 -6.074 2.757 1.148 H2 1A3 25 1A3 H3 H3 H 0 1 N N N 1.680 4.572 2.585 -6.614 2.905 -1.250 H3 1A3 26 1A3 H4 H4 H 0 1 N N N -0.088 4.646 4.308 -5.077 1.949 -2.919 H4 1A3 27 1A3 H5 H5 H 0 1 N N N -1.877 6.330 4.160 -3.000 0.845 -2.191 H5 1A3 28 1A3 H6 H6 H 0 1 N N N -2.194 8.851 3.147 -1.338 0.620 -0.436 H6 1A3 29 1A3 H7 H7 H 0 1 N N N -2.071 8.827 1.356 -1.754 0.957 1.262 H7 1A3 30 1A3 H8 H8 H 0 1 N N N -4.492 8.936 0.657 -0.942 -2.220 2.085 H8 1A3 31 1A3 H9 H9 H 0 1 N N N -6.652 6.343 1.791 1.044 -0.186 1.433 H9 1A3 32 1A3 H10 H10 H 0 1 N N N -5.591 9.005 -1.386 -0.475 -3.477 -0.833 H10 1A3 33 1A3 H11 H11 H 0 1 N N N -7.830 8.762 -2.369 1.534 -3.441 -2.249 H11 1A3 34 1A3 H12 H12 H 0 1 N N N -9.492 7.305 -1.273 3.304 -1.783 -1.842 H12 1A3 35 1A3 H13 H13 H 0 1 N N N -8.232 4.614 2.435 2.440 1.124 1.765 H13 1A3 36 1A3 H14 H14 H 0 1 N N N -11.008 6.575 -0.318 4.615 -0.460 -1.436 H14 1A3 37 # 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 1A3 CAH CAE DOUB Y N 1 1A3 CAH CAR SING Y N 2 1A3 CAH H1 SING N N 3 1A3 CAE CAD SING Y N 4 1A3 CAE H2 SING N N 5 1A3 CAD CAF DOUB Y N 6 1A3 CAD H3 SING N N 7 1A3 CAF H4 SING N N 8 1A3 CAI CAF SING Y N 9 1A3 CAI H5 SING N N 10 1A3 CAR CAI DOUB Y N 11 1A3 CAN CAR SING N N 12 1A3 CAN H6 SING N N 13 1A3 CAN H7 SING N N 14 1A3 SAW CAN SING N N 15 1A3 SAW OAB DOUB N N 16 1A3 SAW OAC DOUB N N 17 1A3 NAO SAW SING N N 18 1A3 NAO H8 SING N N 19 1A3 CAS NAO SING N N 20 1A3 CAS CAM DOUB Y N 21 1A3 CAM H9 SING N N 22 1A3 CAJ CAS SING Y N 23 1A3 CAJ H10 SING N N 24 1A3 CAG CAJ DOUB Y N 25 1A3 CAG CAK SING Y N 26 1A3 CAG H11 SING N N 27 1A3 CAK CAT DOUB Y N 28 1A3 CAK H12 SING N N 29 1A3 CAT CAM SING Y N 30 1A3 CAT CAU SING N N 31 1A3 CAU CAL DOUB N N 32 1A3 CAL SAQ SING N N 33 1A3 CAL H13 SING N N 34 1A3 CAV SAQ SING N N 35 1A3 OAA CAV DOUB N N 36 1A3 NAP CAU SING N N 37 1A3 NAP CAV SING N N 38 1A3 NAP H14 SING N N 39 # 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 1A3 SMILES ACDLabs 12.01 "O=C3SC=C(c2cc(NS(=O)(=O)Cc1ccccc1)ccc2)N3" 1A3 InChI InChI 1.03 "InChI=1S/C16H14N2O3S2/c19-16-17-15(10-22-16)13-7-4-8-14(9-13)18-23(20,21)11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,17,19)" 1A3 InChIKey InChI 1.03 UZACLOFDRFURFZ-UHFFFAOYSA-N 1A3 SMILES_CANONICAL CACTVS 3.370 "O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2" 1A3 SMILES CACTVS 3.370 "O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2" 1A3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O)N3" 1A3 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O)N3" # 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 1A3 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide" 1A3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)phenyl]-1-phenyl-methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1A3 "Create component" 2012-11-15 RCSB 1A3 "Initial release" 2013-04-03 RCSB #