data_NHB # _chem_comp.id NHB _chem_comp.name "N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL}AMINO)BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 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 2004-06-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 389.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NHB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1W22 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NHB C7 C7 C 0 1 Y N N 0.076 16.733 26.019 -0.348 -0.798 -5.617 C7 NHB 1 NHB C8 C8 C 0 1 Y N N -0.538 17.409 24.968 -0.929 -1.119 -6.830 C8 NHB 2 NHB C9 C9 C 0 1 Y N N 0.223 17.668 23.833 -2.239 -0.721 -7.065 C9 NHB 3 NHB C10 C10 C 0 1 Y N N 1.568 17.258 23.777 -2.921 -0.021 -6.087 C10 NHB 4 NHB N11 N11 N 0 1 Y N N 2.142 16.623 24.798 -2.348 0.267 -4.936 N11 NHB 5 NHB C6 C6 C 0 1 Y N N 1.425 16.341 25.919 -1.095 -0.089 -4.674 C6 NHB 6 NHB C4 C4 C 0 1 Y N N 2.023 15.677 26.993 -0.490 0.260 -3.373 C4 NHB 7 NHB S5 S5 S 0 1 Y N N 1.549 15.951 28.573 1.149 -0.094 -2.763 S5 NHB 8 NHB C3 C3 C 0 1 Y N N 3.026 14.770 27.028 -1.041 0.943 -2.321 C3 NHB 9 NHB C2 C2 C 0 1 Y N N 3.376 14.330 28.265 -0.278 1.149 -1.194 C2 NHB 10 NHB C1 C1 C 0 1 Y N N 2.655 14.887 29.243 0.996 0.681 -1.162 C1 NHB 11 NHB S12 S12 S 0 1 N N N 2.802 14.587 30.967 2.189 0.801 0.128 S12 NHB 12 NHB O13 O13 O 0 1 N N N 2.587 15.844 31.738 1.793 1.916 0.916 O13 NHB 13 NHB O14 O14 O 0 1 N N N 4.165 14.027 31.302 3.454 0.645 -0.499 O14 NHB 14 NHB N15 N15 N 0 1 N N N 1.579 13.512 31.163 2.002 -0.525 1.100 N15 NHB 15 NHB C16 C16 C 0 1 N N N 0.225 14.017 31.397 2.754 -1.751 0.819 C16 NHB 16 NHB C17 C17 C 0 1 Y N N 1.790 12.195 31.062 1.132 -0.477 2.183 C17 NHB 17 NHB C18 C18 C 0 1 Y N N 1.901 11.401 32.189 1.388 -1.246 3.315 C18 NHB 18 NHB C19 C19 C 0 1 Y N N 2.107 10.030 32.074 0.528 -1.200 4.389 C19 NHB 19 NHB C22 C22 C 0 1 Y N N 1.893 11.598 29.817 0.009 0.344 2.136 C22 NHB 20 NHB C21 C21 C 0 1 Y N N 2.097 10.223 29.707 -0.856 0.390 3.204 C21 NHB 21 NHB C20 C20 C 0 1 Y N N 2.215 9.413 30.833 -0.602 -0.380 4.342 C20 NHB 22 NHB C23 C23 C 0 1 N N N 2.484 7.890 30.709 -1.526 -0.329 5.491 C23 NHB 23 NHB O25 O25 O 0 1 N N N 2.622 7.353 29.623 -1.304 -1.001 6.480 O25 NHB 24 NHB N24 N24 N 0 1 N N N 2.613 7.212 31.829 -2.616 0.461 5.445 N24 NHB 25 NHB O26 O26 O 0 1 N N N 3.003 5.913 31.809 -3.503 0.510 6.548 O26 NHB 26 NHB H7 H7 H 0 1 N N N -0.496 16.504 26.934 0.668 -1.092 -5.402 H7 NHB 27 NHB H8 H8 H 0 1 N N N -1.592 17.728 25.033 -0.376 -1.666 -7.580 H8 NHB 28 NHB H9 H9 H 0 1 N N N -0.228 18.195 22.976 -2.720 -0.956 -8.003 H9 NHB 29 NHB H10 H10 H 0 1 N N N 2.159 17.467 22.869 -3.940 0.288 -6.267 H10 NHB 30 NHB H3 H3 H 0 1 N N N 3.527 14.411 26.113 -2.056 1.309 -2.373 H3 NHB 31 NHB H2 H2 H 0 1 N N N 4.173 13.589 28.444 -0.685 1.684 -0.348 H2 NHB 32 NHB H161 1H16 H 0 0 N N N -0.607 13.286 31.530 2.502 -2.510 1.559 H161 NHB 33 NHB H162 2H16 H 0 0 N N N -0.043 14.722 30.576 2.496 -2.115 -0.175 H162 NHB 34 NHB H163 3H16 H 0 0 N N N 0.244 14.705 32.275 3.822 -1.540 0.863 H163 NHB 35 NHB H18 H18 H 0 1 N N N 1.825 11.860 33.189 2.261 -1.880 3.350 H18 NHB 36 NHB H19 H19 H 0 1 N N N 2.187 9.418 32.988 0.727 -1.798 5.266 H19 NHB 37 NHB H22 H22 H 0 1 N N N 1.813 12.214 28.906 -0.186 0.940 1.257 H22 NHB 38 NHB H21 H21 H 0 1 N N N 2.166 9.767 28.705 -1.730 1.024 3.165 H21 NHB 39 NHB H24 H24 H 0 1 N N N 2.418 7.667 32.721 -2.793 0.997 4.656 H24 NHB 40 NHB H26 H26 H 0 1 N N N 3.096 5.423 32.618 -4.208 1.129 6.313 H26 NHB 41 # 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 NHB C7 C8 DOUB Y N 1 NHB C7 C6 SING Y N 2 NHB C7 H7 SING N N 3 NHB C8 C9 SING Y N 4 NHB C8 H8 SING N N 5 NHB C9 C10 DOUB Y N 6 NHB C9 H9 SING N N 7 NHB C10 N11 SING Y N 8 NHB C10 H10 SING N N 9 NHB N11 C6 DOUB Y N 10 NHB C6 C4 SING Y N 11 NHB C4 S5 SING Y N 12 NHB C4 C3 DOUB Y N 13 NHB S5 C1 SING Y N 14 NHB C3 C2 SING Y N 15 NHB C3 H3 SING N N 16 NHB C2 C1 DOUB Y N 17 NHB C2 H2 SING N N 18 NHB C1 S12 SING N N 19 NHB S12 O13 DOUB N N 20 NHB S12 O14 DOUB N N 21 NHB S12 N15 SING N N 22 NHB N15 C16 SING N N 23 NHB N15 C17 SING N N 24 NHB C16 H161 SING N N 25 NHB C16 H162 SING N N 26 NHB C16 H163 SING N N 27 NHB C17 C18 DOUB Y N 28 NHB C17 C22 SING Y N 29 NHB C18 C19 SING Y N 30 NHB C18 H18 SING N N 31 NHB C19 C20 DOUB Y N 32 NHB C19 H19 SING N N 33 NHB C22 C21 DOUB Y N 34 NHB C22 H22 SING N N 35 NHB C21 C20 SING Y N 36 NHB C21 H21 SING N N 37 NHB C20 C23 SING N N 38 NHB C23 O25 DOUB N N 39 NHB C23 N24 SING N N 40 NHB N24 O26 SING N N 41 NHB N24 H24 SING N N 42 NHB O26 H26 SING N N 43 # 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 NHB SMILES ACDLabs 10.04 "O=S(=O)(c2sc(c1ncccc1)cc2)N(c3ccc(C(=O)NO)cc3)C" NHB SMILES_CANONICAL CACTVS 3.341 "CN(c1ccc(cc1)C(=O)NO)[S](=O)(=O)c2sc(cc2)c3ccccn3" NHB SMILES CACTVS 3.341 "CN(c1ccc(cc1)C(=O)NO)[S](=O)(=O)c2sc(cc2)c3ccccn3" NHB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(c1ccc(cc1)C(=O)NO)S(=O)(=O)c2ccc(s2)c3ccccn3" NHB SMILES "OpenEye OEToolkits" 1.5.0 "CN(c1ccc(cc1)C(=O)NO)S(=O)(=O)c2ccc(s2)c3ccccn3" NHB InChI InChI 1.03 "InChI=1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)" NHB InChIKey InChI 1.03 LFGYSFPVLMPUPE-UHFFFAOYSA-N # 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 NHB "SYSTEMATIC NAME" ACDLabs 10.04 "N-hydroxy-4-{methyl[(5-pyridin-2-ylthiophen-2-yl)sulfonyl]amino}benzamide" NHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-4-[methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NHB "Create component" 2004-06-25 EBI NHB "Modify aromatic_flag" 2011-06-04 RCSB NHB "Modify descriptor" 2011-06-04 RCSB #