data_1A8 # _chem_comp.id 1A8 _chem_comp.name "N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O4 S3" _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 423.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1A8 _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 4HXM _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 1A8 CAA CAA C 0 1 N N N 2.668 -8.540 4.012 -4.569 5.941 -0.533 CAA 1A8 1 1A8 CAM CAM C 0 1 N N N 2.150 -7.497 3.081 -3.879 4.716 0.071 CAM 1A8 2 1A8 CAN CAN C 0 1 N N N 2.618 -7.797 1.702 -2.656 4.352 -0.774 CAN 1A8 3 1A8 CAT CAT C 0 1 N N N 4.070 -7.500 1.565 -1.976 3.146 -0.179 CAT 1A8 4 1A8 OAB OAB O 0 1 N N N 4.618 -6.700 2.307 -2.425 2.629 0.822 OAB 1A8 5 1A8 NAO NAO N 0 1 N N N 4.760 -8.176 0.526 -0.869 2.642 -0.759 NAO 1A8 6 1A8 CAU CAU C 0 1 Y N N 6.141 -8.070 0.178 -0.182 1.583 -0.154 CAU 1A8 7 1A8 CAJ CAJ C 0 1 Y N N 6.591 -8.916 -0.822 -0.886 0.598 0.525 CAJ 1A8 8 1A8 CAK CAK C 0 1 Y N N 7.009 -7.170 0.774 1.200 1.516 -0.240 CAK 1A8 9 1A8 CAW CAW C 0 1 Y N N 8.325 -7.148 0.364 1.884 0.460 0.363 CAW 1A8 10 1A8 CAX CAX C 0 1 N N N 9.288 -6.203 0.966 3.359 0.386 0.275 CAX 1A8 11 1A8 CAI CAI C 0 1 N N N 9.016 -5.206 1.976 4.039 -0.618 0.845 CAI 1A8 12 1A8 SAS SAS S 0 1 N N N 10.458 -4.367 2.293 5.744 -0.294 0.483 SAS 1A8 13 1A8 CAZ CAZ C 0 1 N N N 11.390 -5.198 1.186 5.415 1.194 -0.424 CAZ 1A8 14 1A8 OAC OAC O 0 1 N N N 12.576 -5.046 0.938 6.225 1.927 -0.962 OAC 1A8 15 1A8 NAQ NAQ N 0 1 N N N 10.629 -6.114 0.597 4.078 1.336 -0.397 NAQ 1A8 16 1A8 CAL CAL C 0 1 Y N N 8.784 -7.988 -0.630 1.174 -0.524 1.050 CAL 1A8 17 1A8 CAV CAV C 0 1 Y N N 7.916 -8.880 -1.222 -0.209 -0.454 1.127 CAV 1A8 18 1A8 NAP NAP N 0 1 N N N 8.372 -9.706 -2.283 -0.921 -1.443 1.810 NAP 1A8 19 1A8 SBA SBA S 0 1 N N N 7.724 -9.350 -3.754 -2.287 -2.094 1.137 SBA 1A8 20 1A8 OAD OAD O 0 1 N N N 6.421 -9.975 -3.792 -2.752 -3.081 2.047 OAD 1A8 21 1A8 OAE OAE O 0 1 N N N 8.406 -10.056 -4.823 -3.082 -0.998 0.705 OAE 1A8 22 1A8 CAY CAY C 0 1 Y N N 7.514 -7.618 -4.169 -1.792 -2.954 -0.319 CAY 1A8 23 1A8 SAR SAR S 0 1 Y N N 6.707 -6.509 -3.288 -1.697 -2.251 -1.929 SAR 1A8 24 1A8 CAG CAG C 0 1 Y N N 6.830 -5.171 -4.203 -1.157 -3.785 -2.599 CAG 1A8 25 1A8 CAF CAF C 0 1 Y N N 7.557 -5.498 -5.379 -1.082 -4.696 -1.628 CAF 1A8 26 1A8 CAH CAH C 0 1 Y N N 7.958 -6.950 -5.371 -1.427 -4.236 -0.369 CAH 1A8 27 1A8 H1 H1 H 0 1 N N N 2.325 -8.323 5.034 -5.440 6.200 0.068 H1 1A8 28 1A8 H2 H2 H 0 1 N N N 2.294 -9.527 3.702 -3.874 6.780 -0.547 H2 1A8 29 1A8 H3 H3 H 0 1 N N N 3.768 -8.540 3.987 -4.885 5.714 -1.552 H3 1A8 30 1A8 H4 H4 H 0 1 N N N 2.524 -6.510 3.390 -3.563 4.943 1.089 H4 1A8 31 1A8 H5 H5 H 0 1 N N N 1.050 -7.496 3.104 -4.574 3.877 0.084 H5 1A8 32 1A8 H6 H6 H 0 1 N N N 2.054 -7.180 0.987 -2.972 4.126 -1.792 H6 1A8 33 1A8 H7 H7 H 0 1 N N N 2.445 -8.861 1.485 -1.961 5.191 -0.787 H7 1A8 34 1A8 H8 H8 H 0 1 N N N 4.213 -8.802 -0.030 -0.548 3.013 -1.596 H8 1A8 35 1A8 H9 H9 H 0 1 N N N 5.906 -9.606 -1.291 -1.963 0.651 0.587 H9 1A8 36 1A8 H10 H10 H 0 1 N N N 6.661 -6.498 1.545 1.747 2.280 -0.773 H10 1A8 37 1A8 H11 H11 H 0 1 N N N 8.061 -5.026 2.447 3.635 -1.448 1.405 H11 1A8 38 1A8 H12 H12 H 0 1 N N N 9.817 -7.947 -0.942 1.701 -1.343 1.518 H12 1A8 39 1A8 H13 H13 H 0 1 N N N 8.142 -10.654 -2.062 -0.615 -1.749 2.678 H13 1A8 40 1A8 H14 H14 H 0 1 N N N 6.428 -4.199 -3.959 -0.923 -3.962 -3.639 H14 1A8 41 1A8 H15 H15 H 0 1 N N N 7.790 -4.801 -6.170 -0.767 -5.713 -1.808 H15 1A8 42 1A8 H16 H16 H 0 1 N N N 8.509 -7.432 -6.165 -1.409 -4.869 0.506 H16 1A8 43 1A8 H17 H17 H 0 1 N N N 11.010 -6.726 -0.096 3.641 2.084 -0.833 H17 1A8 44 # 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 1A8 CAF CAH SING Y N 1 1A8 CAF CAG DOUB Y N 2 1A8 CAH CAY DOUB Y N 3 1A8 OAE SBA DOUB N N 4 1A8 CAG SAR SING Y N 5 1A8 CAY SBA SING N N 6 1A8 CAY SAR SING Y N 7 1A8 OAD SBA DOUB N N 8 1A8 SBA NAP SING N N 9 1A8 NAP CAV SING N N 10 1A8 CAV CAJ DOUB Y N 11 1A8 CAV CAL SING Y N 12 1A8 CAJ CAU SING Y N 13 1A8 CAL CAW DOUB Y N 14 1A8 CAU NAO SING N N 15 1A8 CAU CAK DOUB Y N 16 1A8 CAW CAK SING Y N 17 1A8 CAW CAX SING N N 18 1A8 NAO CAT SING N N 19 1A8 NAQ CAX SING N N 20 1A8 NAQ CAZ SING N N 21 1A8 OAC CAZ DOUB N N 22 1A8 CAX CAI DOUB N N 23 1A8 CAZ SAS SING N N 24 1A8 CAT CAN SING N N 25 1A8 CAT OAB DOUB N N 26 1A8 CAN CAM SING N N 27 1A8 CAI SAS SING N N 28 1A8 CAM CAA SING N N 29 1A8 CAA H1 SING N N 30 1A8 CAA H2 SING N N 31 1A8 CAA H3 SING N N 32 1A8 CAM H4 SING N N 33 1A8 CAM H5 SING N N 34 1A8 CAN H6 SING N N 35 1A8 CAN H7 SING N N 36 1A8 NAO H8 SING N N 37 1A8 CAJ H9 SING N N 38 1A8 CAK H10 SING N N 39 1A8 CAI H11 SING N N 40 1A8 CAL H12 SING N N 41 1A8 NAP H13 SING N N 42 1A8 CAG H14 SING N N 43 1A8 CAF H15 SING N N 44 1A8 CAH H16 SING N N 45 1A8 NAQ H17 SING N N 46 # 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 1A8 SMILES ACDLabs 12.01 "O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC)c2)N3" 1A8 InChI InChI 1.03 "InChI=1S/C17H17N3O4S3/c1-2-4-15(21)18-12-7-11(14-10-26-17(22)19-14)8-13(9-12)20-27(23,24)16-5-3-6-25-16/h3,5-10,20H,2,4H2,1H3,(H,18,21)(H,19,22)" 1A8 InChIKey InChI 1.03 KWWYOIOTRAVAHK-UHFFFAOYSA-N 1A8 SMILES_CANONICAL CACTVS 3.370 "CCCC(=O)Nc1cc(N[S](=O)(=O)c2sccc2)cc(c1)C3=CSC(=O)N3" 1A8 SMILES CACTVS 3.370 "CCCC(=O)Nc1cc(N[S](=O)(=O)c2sccc2)cc(c1)C3=CSC(=O)N3" 1A8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC(=O)Nc1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3" 1A8 SMILES "OpenEye OEToolkits" 1.7.6 "CCCC(=O)Nc1cc(cc(c1)NS(=O)(=O)c2cccs2)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 1A8 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide" 1A8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)-5-(thiophen-2-ylsulfonylamino)phenyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1A8 "Create component" 2012-11-15 RCSB 1A8 "Initial release" 2013-04-03 RCSB #