data_BNK # _chem_comp.id BNK _chem_comp.name "2-chloro-N-cyclopentyl-5-(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 H15 Cl 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 358.864 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNK _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 4QR4 _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 BNK CAK CAK C 0 1 N N N 8.943 -11.794 -4.453 3.710 -2.604 -0.079 CAK BNK 1 BNK CAI CAI C 0 1 N N N 9.419 -12.891 -3.529 4.544 -2.981 1.163 CAI BNK 2 BNK CAJ CAJ C 0 1 N N N 9.443 -12.297 -2.180 4.523 -1.703 2.037 CAJ BNK 3 BNK CAL CAL C 0 1 N N N 8.485 -11.193 -2.197 3.081 -1.174 1.836 CAL BNK 4 BNK CAU CAU C 0 1 N N N 8.471 -10.664 -3.573 2.780 -1.455 0.349 CAU BNK 5 BNK NAM NAM N 0 1 N N N 9.360 -9.574 -3.644 3.056 -0.261 -0.454 NAM BNK 6 BNK SAV SAV S 0 1 N N N 8.686 -8.084 -3.591 1.901 0.330 -1.483 SAV BNK 7 BNK OAB OAB O 0 1 N N N 7.521 -7.999 -4.478 2.442 1.513 -2.056 OAB BNK 8 BNK OAC OAC O 0 1 N N N 9.741 -7.132 -3.956 1.451 -0.773 -2.257 OAC BNK 9 BNK CAS CAS C 0 1 Y N N 8.210 -7.703 -1.923 0.533 0.837 -0.495 CAS BNK 10 BNK CAH CAH C 0 1 Y N N 9.095 -6.949 -1.159 -0.684 0.199 -0.626 CAH BNK 11 BNK CAP CAP C 0 1 Y N N 7.007 -8.112 -1.331 0.681 1.870 0.413 CAP BNK 12 BNK CL CL CL 0 0 N N N 5.818 -9.051 -2.176 2.217 2.664 0.576 CL BNK 13 BNK CAE CAE C 0 1 Y N N 6.727 -7.759 -0.013 -0.390 2.274 1.192 CAE BNK 14 BNK CAF CAF C 0 1 Y N N 7.616 -7.006 0.738 -1.612 1.648 1.067 CAF BNK 15 BNK CAQ CAQ C 0 1 Y N N 8.813 -6.613 0.161 -1.767 0.601 0.157 CAQ BNK 16 BNK CAR CAR C 0 1 N N N 9.805 -5.776 0.896 -3.074 -0.079 0.022 CAR BNK 17 BNK CAG CAG C 0 1 N N N 9.516 -4.933 1.991 -3.247 -1.085 -0.845 CAG BNK 18 BNK SAO SAO S 0 1 N N N 10.971 -4.173 2.409 -4.940 -1.578 -0.660 SAO BNK 19 BNK CAT CAT C 0 1 N N N 11.903 -4.883 1.192 -5.300 -0.374 0.591 CAT BNK 20 BNK OAA OAA O 0 1 N N N 13.230 -4.699 0.960 -6.362 -0.194 1.160 OAA BNK 21 BNK NAN NAN N 0 1 N N N 11.117 -5.715 0.490 -4.149 0.294 0.781 NAN BNK 22 BNK H1 H1 H 0 1 N N N 8.116 -12.158 -5.080 4.367 -2.273 -0.883 H1 BNK 23 BNK H2 H2 H 0 1 N N N 9.768 -11.455 -5.096 3.120 -3.460 -0.406 H2 BNK 24 BNK H3 H3 H 0 1 N N N 8.726 -13.745 -3.559 4.083 -3.814 1.694 H3 BNK 25 BNK H4 H4 H 0 1 N N N 10.426 -13.225 -3.818 5.565 -3.230 0.875 H4 BNK 26 BNK H5 H5 H 0 1 N N N 9.148 -13.045 -1.430 4.702 -1.948 3.084 H5 BNK 27 BNK H6 H6 H 0 1 N N N 10.451 -11.922 -1.947 5.256 -0.979 1.681 H6 BNK 28 BNK H7 H7 H 0 1 N N N 8.798 -10.408 -1.493 2.384 -1.715 2.475 H7 BNK 29 BNK H8 H8 H 0 1 N N N 7.484 -11.556 -1.920 3.035 -0.105 2.041 H8 BNK 30 BNK H9 H9 H 0 1 N N N 7.451 -10.368 -3.859 1.738 -1.754 0.229 H9 BNK 31 BNK H10 H10 H 0 1 N N N 9.866 -9.649 -4.503 3.915 0.184 -0.382 H10 BNK 32 BNK H11 H11 H 0 1 N N N 10.023 -6.617 -1.601 -0.798 -0.610 -1.332 H11 BNK 33 BNK H12 H12 H 0 1 N N N 5.797 -8.079 0.433 -0.268 3.081 1.900 H12 BNK 34 BNK H13 H13 H 0 1 N N N 7.380 -6.730 1.755 -2.447 1.964 1.675 H13 BNK 35 BNK H14 H14 H 0 1 N N N 8.556 -4.799 2.468 -2.512 -1.507 -1.514 H14 BNK 36 BNK H15 H15 H 0 1 N N N 11.463 -6.255 -0.277 -4.084 1.013 1.428 H15 BNK 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 BNK OAB SAV DOUB N N 1 BNK CAK CAU SING N N 2 BNK CAK CAI SING N N 3 BNK OAC SAV DOUB N N 4 BNK NAM SAV SING N N 5 BNK NAM CAU SING N N 6 BNK SAV CAS SING N N 7 BNK CAU CAL SING N N 8 BNK CAI CAJ SING N N 9 BNK CAL CAJ SING N N 10 BNK CL CAP SING N N 11 BNK CAS CAP DOUB Y N 12 BNK CAS CAH SING Y N 13 BNK CAP CAE SING Y N 14 BNK CAH CAQ DOUB Y N 15 BNK CAE CAF DOUB Y N 16 BNK CAQ CAF SING Y N 17 BNK CAQ CAR SING N N 18 BNK NAN CAR SING N N 19 BNK NAN CAT SING N N 20 BNK CAR CAG DOUB N N 21 BNK OAA CAT DOUB N N 22 BNK CAT SAO SING N N 23 BNK CAG SAO SING N N 24 BNK CAK H1 SING N N 25 BNK CAK H2 SING N N 26 BNK CAI H3 SING N N 27 BNK CAI H4 SING N N 28 BNK CAJ H5 SING N N 29 BNK CAJ H6 SING N N 30 BNK CAL H7 SING N N 31 BNK CAL H8 SING N N 32 BNK CAU H9 SING N N 33 BNK NAM H10 SING N N 34 BNK CAH H11 SING N N 35 BNK CAE H12 SING N N 36 BNK CAF H13 SING N N 37 BNK CAG H14 SING N N 38 BNK NAN H15 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 BNK SMILES ACDLabs 12.01 "O=C3SC=C(c1cc(c(Cl)cc1)S(=O)(=O)NC2CCCC2)N3" BNK InChI InChI 1.03 "InChI=1S/C14H15ClN2O3S2/c15-11-6-5-9(12-8-21-14(18)16-12)7-13(11)22(19,20)17-10-3-1-2-4-10/h5-8,10,17H,1-4H2,(H,16,18)" BNK InChIKey InChI 1.03 PBWTZCXFWIEPCV-UHFFFAOYSA-N BNK SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O)N3" BNK SMILES CACTVS 3.385 "Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O)N3" BNK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C2=CSC(=O)N2)S(=O)(=O)NC3CCCC3)Cl" BNK SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C2=CSC(=O)N2)S(=O)(=O)NC3CCCC3)Cl" # 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 BNK "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide" BNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-N-cyclopentyl-5-(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 BNK "Create component" 2014-07-14 PDBJ BNK "Initial release" 2015-07-01 RCSB #