data_BNM # _chem_comp.id BNM _chem_comp.name "N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-15 _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 407.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNM _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 4QR5 _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 BNM O01 O01 O 0 1 N N N -4.719 -6.813 -2.567 -2.940 -2.496 -0.543 O01 BNM 1 BNM C02 C02 C 0 1 N N N -4.102 -7.558 -1.803 -2.068 -3.265 -0.197 C02 BNM 2 BNM N03 N03 N 0 1 N N N -4.701 -8.130 -0.711 -0.826 -2.807 0.052 N03 BNM 3 BNM C04 C04 C 0 1 Y N N -6.133 -7.971 -0.235 -0.516 -1.462 -0.182 C04 BNM 4 BNM C05 C05 C 0 1 Y N N -7.033 -7.162 -0.810 -1.468 -0.481 0.051 C05 BNM 5 BNM C06 C06 C 0 1 Y N N -8.344 -7.087 -0.297 -1.155 0.857 -0.183 C06 BNM 6 BNM C07 C07 C 0 1 N N N -9.328 -6.175 -0.923 -2.165 1.909 0.063 C07 BNM 7 BNM C08 C08 C 0 1 N N N -8.945 -5.277 -1.974 -1.890 3.201 -0.159 C08 BNM 8 BNM S09 S09 S 0 1 N N N -10.352 -4.400 -2.368 -3.375 4.076 0.260 S09 BNM 9 BNM C10 C10 C 0 1 N N N -11.370 -5.201 -1.153 -4.274 2.615 0.711 C10 BNM 10 BNM O11 O11 O 0 1 N N N -12.511 -4.980 -0.961 -5.424 2.548 1.108 O11 BNM 11 BNM N12 N12 N 0 1 N N N -10.632 -6.089 -0.520 -3.417 1.599 0.520 N12 BNM 12 BNM C13 C13 C 0 1 Y N N -8.666 -7.770 0.757 0.116 1.201 -0.648 C13 BNM 13 BNM C14 C14 C 0 1 Y N N -7.726 -8.618 1.355 1.056 0.218 -0.876 C14 BNM 14 BNM S15 S15 S 0 1 N N N -8.131 -9.598 2.861 2.659 0.655 -1.464 S15 BNM 15 BNM O16 O16 O 0 1 N N N -9.138 -10.504 2.615 3.178 -0.500 -2.110 O16 BNM 16 BNM O17 O17 O 0 1 N N N -6.975 -10.459 3.239 2.519 1.911 -2.113 O17 BNM 17 BNM N18 N18 N 0 1 N N N -8.586 -8.545 4.011 3.613 0.917 -0.137 N18 BNM 18 BNM C19 C19 C 0 1 N N N -7.521 -7.712 4.520 3.924 -0.189 0.772 C19 BNM 19 BNM C20 C20 C 0 1 N N N -7.194 -6.542 3.648 5.310 -0.777 0.435 C20 BNM 20 BNM C21 C21 C 0 1 N N N -6.872 -5.313 4.545 6.274 -0.060 1.412 C21 BNM 21 BNM C22 C22 C 0 1 N N N -7.470 -5.592 5.877 5.437 0.032 2.713 C22 BNM 22 BNM C23 C23 C 0 1 N N N -7.953 -7.122 5.859 4.005 0.326 2.220 C23 BNM 23 BNM C24 C24 C 0 1 Y N N -6.474 -8.696 0.865 0.747 -1.109 -0.640 C24 BNM 24 BNM C25 C25 C 0 1 N N N -2.646 -7.906 -2.003 -2.376 -4.732 -0.040 C25 BNM 25 BNM C26 C26 C 0 1 N N N -2.110 -6.715 -2.862 -3.807 -5.189 -0.329 C26 BNM 26 BNM C27 C27 C 0 1 N N N -2.543 -8.037 -3.556 -3.295 -5.142 1.112 C27 BNM 27 BNM H1 H1 H 0 1 N N N -4.121 -8.728 -0.158 -0.146 -3.409 0.392 H1 BNM 28 BNM H2 H2 H 0 1 N N N -6.754 -6.567 -1.667 -2.449 -0.753 0.411 H2 BNM 29 BNM H3 H3 H 0 1 N N N -7.968 -5.177 -2.423 -0.962 3.622 -0.516 H3 BNM 30 BNM H4 H4 H 0 1 N N N -9.659 -7.685 1.173 0.362 2.237 -0.831 H4 BNM 31 BNM H5 H5 H 0 1 N N N -9.291 -7.949 3.627 3.967 1.803 0.039 H5 BNM 32 BNM H6 H6 H 0 1 N N N -6.614 -8.315 4.673 3.160 -0.962 0.693 H6 BNM 33 BNM H7 H7 H 0 1 N N N -6.321 -6.781 3.023 5.320 -1.853 0.609 H7 BNM 34 BNM H8 H8 H 0 1 N N N -8.055 -6.312 3.003 5.578 -0.554 -0.598 H8 BNM 35 BNM H9 H9 H 0 1 N N N -5.783 -5.185 4.637 7.173 -0.655 1.573 H9 BNM 36 BNM H10 H10 H 0 1 N N N -7.313 -4.402 4.114 6.528 0.934 1.045 H10 BNM 37 BNM H11 H11 H 0 1 N N N -6.720 -5.441 6.668 5.469 -0.913 3.254 H11 BNM 38 BNM H12 H12 H 0 1 N N N -8.328 -4.926 6.054 5.800 0.845 3.343 H12 BNM 39 BNM H13 H13 H 0 1 N N N -9.047 -7.174 5.959 3.813 1.398 2.247 H13 BNM 40 BNM H14 H14 H 0 1 N N N -7.483 -7.676 6.685 3.281 -0.199 2.844 H14 BNM 41 BNM H15 H15 H 0 1 N N N -5.743 -9.332 1.343 1.489 -1.874 -0.816 H15 BNM 42 BNM H16 H16 H 0 1 N N N -2.028 -8.479 -1.297 -1.567 -5.413 -0.306 H16 BNM 43 BNM H17 H17 H 0 1 N N N -1.046 -6.441 -2.818 -4.526 -4.428 -0.633 H17 BNM 44 BNM H18 H18 H 0 1 N N N -2.718 -5.806 -2.982 -3.940 -6.170 -0.785 H18 BNM 45 BNM H19 H19 H 0 1 N N N -3.457 -8.063 -4.167 -3.091 -6.092 1.605 H19 BNM 46 BNM H20 H20 H 0 1 N N N -1.785 -8.697 -4.003 -3.677 -4.350 1.757 H20 BNM 47 BNM H21 H21 H 0 1 N N N -11.002 -6.664 0.210 -3.676 0.680 0.695 H21 BNM 48 # 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 BNM C27 C26 SING N N 1 BNM C27 C25 SING N N 2 BNM C26 C25 SING N N 3 BNM O01 C02 DOUB N N 4 BNM S09 C08 SING N N 5 BNM S09 C10 SING N N 6 BNM C25 C02 SING N N 7 BNM C08 C07 DOUB N N 8 BNM C02 N03 SING N N 9 BNM C10 O11 DOUB N N 10 BNM C10 N12 SING N N 11 BNM C07 N12 SING N N 12 BNM C07 C06 SING N N 13 BNM C05 C06 DOUB Y N 14 BNM C05 C04 SING Y N 15 BNM N03 C04 SING N N 16 BNM C06 C13 SING Y N 17 BNM C04 C24 DOUB Y N 18 BNM C13 C14 DOUB Y N 19 BNM C24 C14 SING Y N 20 BNM C14 S15 SING N N 21 BNM O16 S15 DOUB N N 22 BNM S15 O17 DOUB N N 23 BNM S15 N18 SING N N 24 BNM C20 C19 SING N N 25 BNM C20 C21 SING N N 26 BNM N18 C19 SING N N 27 BNM C19 C23 SING N N 28 BNM C21 C22 SING N N 29 BNM C23 C22 SING N N 30 BNM N03 H1 SING N N 31 BNM C05 H2 SING N N 32 BNM C08 H3 SING N N 33 BNM C13 H4 SING N N 34 BNM N18 H5 SING N N 35 BNM C19 H6 SING N N 36 BNM C20 H7 SING N N 37 BNM C20 H8 SING N N 38 BNM C21 H9 SING N N 39 BNM C21 H10 SING N N 40 BNM C22 H11 SING N N 41 BNM C22 H12 SING N N 42 BNM C23 H13 SING N N 43 BNM C23 H14 SING N N 44 BNM C24 H15 SING N N 45 BNM C25 H16 SING N N 46 BNM C26 H17 SING N N 47 BNM C26 H18 SING N N 48 BNM C27 H19 SING N N 49 BNM C27 H20 SING N N 50 BNM N12 H21 SING N N 51 # 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 BNM SMILES ACDLabs 12.01 "O=C4SC=C(c2cc(cc(NC(=O)C1CC1)c2)S(=O)(=O)NC3CCCC3)N4" BNM InChI InChI 1.03 "InChI=1S/C18H21N3O4S2/c22-17(11-5-6-11)19-14-7-12(16-10-26-18(23)20-16)8-15(9-14)27(24,25)21-13-3-1-2-4-13/h7-11,13,21H,1-6H2,(H,19,22)(H,20,23)" BNM InChIKey InChI 1.03 OLJJIVPNEQZRJR-UHFFFAOYSA-N BNM SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=CS1)c2cc(NC(=O)C3CC3)cc(c2)[S](=O)(=O)NC4CCCC4" BNM SMILES CACTVS 3.385 "O=C1NC(=CS1)c2cc(NC(=O)C3CC3)cc(c2)[S](=O)(=O)NC4CCCC4" BNM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1NC(=O)C2CC2)S(=O)(=O)NC3CCCC3)C4=CSC(=O)N4" BNM SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1NC(=O)C2CC2)S(=O)(=O)NC3CCCC3)C4=CSC(=O)N4" # 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 BNM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide" BNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-(cyclopentylsulfamoyl)-5-(2-oxidanylidene-3H-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNM "Create component" 2014-07-15 PDBJ BNM "Initial release" 2015-07-01 RCSB #