data_BNJ # _chem_comp.id BNJ _chem_comp.name "N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 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 2014-07-14 _chem_comp.pdbx_modified_date 2015-06-26 _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 324.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNJ _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 4QR3 _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 BNJ CAK CAK C 0 1 N N N 8.622 -10.691 -1.904 -2.780 -1.835 -0.293 CAK BNJ 1 BNJ CAI CAI C 0 1 N N N 9.061 -12.118 -2.019 -3.776 -2.994 -0.472 CAI BNJ 2 BNJ CAJ CAJ C 0 1 N N N 9.170 -12.396 -3.501 -5.181 -2.361 -0.540 CAJ BNJ 3 BNJ CAL CAL C 0 1 N N N 8.460 -11.271 -4.195 -4.921 -0.907 -1.007 CAL BNJ 4 BNJ CAT CAT C 0 1 N N N 7.971 -10.331 -3.170 -3.614 -0.537 -0.260 CAT BNJ 5 BNJ NAM NAM N 0 1 N N N 8.324 -8.969 -3.512 -2.913 0.543 -0.959 NAM BNJ 6 BNJ SAU SAU S 0 1 N N N 7.183 -7.842 -3.083 -2.081 1.685 -0.095 SAU BNJ 7 BNJ OAB OAB O 0 1 N N N 5.818 -8.349 -3.300 -1.493 2.559 -1.049 OAB BNJ 8 BNJ OAC OAC O 0 1 N N N 7.401 -6.585 -3.815 -2.958 2.130 0.930 OAC BNJ 9 BNJ CAQ CAQ C 0 1 Y N N 7.262 -7.477 -1.328 -0.749 0.860 0.712 CAQ BNJ 10 BNJ CAH CAH C 0 1 Y N N 8.347 -6.761 -0.821 0.472 0.744 0.080 CAH BNJ 11 BNJ CAF CAF C 0 1 Y N N 6.232 -7.906 -0.500 -0.929 0.336 1.980 CAF BNJ 12 BNJ CAD CAD C 0 1 Y N N 6.272 -7.623 0.870 0.112 -0.312 2.620 CAD BNJ 13 BNJ CAE CAE C 0 1 Y N N 7.350 -6.907 1.384 1.337 -0.441 1.997 CAE BNJ 14 BNJ CAP CAP C 0 1 Y N N 8.379 -6.489 0.548 1.526 0.090 0.721 CAP BNJ 15 BNJ CAR CAR C 0 1 N N N 9.528 -5.707 1.101 2.837 -0.038 0.050 CAR BNJ 16 BNJ CAG CAG C 0 1 N N N 9.383 -4.832 2.197 3.043 0.463 -1.175 CAG BNJ 17 BNJ SAO SAO S 0 1 N N N 10.908 -4.150 2.461 4.730 0.077 -1.563 SAO BNJ 18 BNJ CAS CAS C 0 1 N N N 11.674 -4.952 1.186 5.042 -0.746 -0.024 CAS BNJ 19 BNJ OAA OAA O 0 1 N N N 12.996 -4.839 0.847 6.083 -1.265 0.339 OAA BNJ 20 BNJ NAN NAN N 0 1 N N N 10.790 -5.760 0.551 3.887 -0.670 0.659 NAN BNJ 21 BNJ H1 H1 H 0 1 N N N 9.493 -10.042 -1.731 -2.235 -1.952 0.643 H1 BNJ 22 BNJ H2 H2 H 0 1 N N N 7.912 -10.582 -1.071 -2.083 -1.809 -1.131 H2 BNJ 23 BNJ H3 H3 H 0 1 N N N 8.319 -12.786 -1.557 -3.563 -3.531 -1.396 H3 BNJ 24 BNJ H4 H4 H 0 1 N N N 10.036 -12.260 -1.530 -3.713 -3.674 0.377 H4 BNJ 25 BNJ H5 H5 H 0 1 N N N 8.691 -13.356 -3.744 -5.802 -2.889 -1.265 H5 BNJ 26 BNJ H6 H6 H 0 1 N N N 10.226 -12.425 -3.806 -5.653 -2.370 0.442 H6 BNJ 27 BNJ H7 H7 H 0 1 N N N 9.155 -10.754 -4.873 -4.773 -0.868 -2.086 H7 BNJ 28 BNJ H8 H8 H 0 1 N N N 7.611 -11.666 -4.772 -5.738 -0.252 -0.703 H8 BNJ 29 BNJ H9 H9 H 0 1 N N N 6.880 -10.425 -3.069 -3.831 -0.250 0.768 H9 BNJ 30 BNJ H10 H10 H 0 1 N N N 9.180 -8.741 -3.048 -2.936 0.589 -1.928 H10 BNJ 31 BNJ H11 H11 H 0 1 N N N 9.142 -6.426 -1.471 0.612 1.157 -0.908 H11 BNJ 32 BNJ H12 H12 H 0 1 N N N 5.401 -8.458 -0.914 -1.885 0.434 2.472 H12 BNJ 33 BNJ H13 H13 H 0 1 N N N 5.477 -7.956 1.520 -0.034 -0.719 3.610 H13 BNJ 34 BNJ H14 H14 H 0 1 N N N 7.387 -6.675 2.438 2.148 -0.947 2.498 H14 BNJ 35 BNJ H15 H15 H 0 1 N N N 8.480 -4.637 2.756 2.333 0.991 -1.794 H15 BNJ 36 BNJ H16 H16 H 0 1 N N N 11.028 -6.333 -0.233 3.800 -1.050 1.547 H16 BNJ 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 BNJ CAL CAJ SING N N 1 BNJ CAL CAT SING N N 2 BNJ OAC SAU DOUB N N 3 BNJ NAM CAT SING N N 4 BNJ NAM SAU SING N N 5 BNJ CAJ CAI SING N N 6 BNJ OAB SAU DOUB N N 7 BNJ CAT CAK SING N N 8 BNJ SAU CAQ SING N N 9 BNJ CAI CAK SING N N 10 BNJ CAQ CAH DOUB Y N 11 BNJ CAQ CAF SING Y N 12 BNJ CAH CAP SING Y N 13 BNJ CAF CAD DOUB Y N 14 BNJ CAP CAR SING N N 15 BNJ CAP CAE DOUB Y N 16 BNJ NAN CAR SING N N 17 BNJ NAN CAS SING N N 18 BNJ OAA CAS DOUB N N 19 BNJ CAD CAE SING Y N 20 BNJ CAR CAG DOUB N N 21 BNJ CAS SAO SING N N 22 BNJ CAG SAO SING N N 23 BNJ CAK H1 SING N N 24 BNJ CAK H2 SING N N 25 BNJ CAI H3 SING N N 26 BNJ CAI H4 SING N N 27 BNJ CAJ H5 SING N N 28 BNJ CAJ H6 SING N N 29 BNJ CAL H7 SING N N 30 BNJ CAL H8 SING N N 31 BNJ CAT H9 SING N N 32 BNJ NAM H10 SING N N 33 BNJ CAH H11 SING N N 34 BNJ CAF H12 SING N N 35 BNJ CAD H13 SING N N 36 BNJ CAE H14 SING N N 37 BNJ CAG H15 SING N N 38 BNJ NAN H16 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 BNJ SMILES ACDLabs 12.01 "O=C3SC=C(c1cc(ccc1)S(=O)(=O)NC2CCCC2)N3" BNJ InChI InChI 1.03 "InChI=1S/C14H16N2O3S2/c17-14-15-13(9-20-14)10-4-3-7-12(8-10)21(18,19)16-11-5-1-2-6-11/h3-4,7-9,11,16H,1-2,5-6H2,(H,15,17)" BNJ InChIKey InChI 1.03 YNSRHWKJAMIAPD-UHFFFAOYSA-N BNJ SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=CS1)c2cccc(c2)[S](=O)(=O)NC3CCCC3" BNJ SMILES CACTVS 3.385 "O=C1NC(=CS1)c2cccc(c2)[S](=O)(=O)NC3CCCC3" BNJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)NC2CCCC2)C3=CSC(=O)N3" BNJ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)NC2CCCC2)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 BNJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide" BNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-cyclopentyl-3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNJ "Create component" 2014-07-14 PDBJ BNJ "Initial release" 2015-07-01 RCSB #