data_ROK # _chem_comp.id ROK _chem_comp.name "4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C9 H13 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-09 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 275.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROK _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 2VT5 _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 ROK O7 O7 O 0 1 N N N 39.319 12.767 -20.434 39.319 12.767 -20.434 O7 ROK 1 ROK S2 S2 S 0 1 N N N 38.919 12.998 -21.792 38.919 12.998 -21.792 S2 ROK 2 ROK O6 O6 O 0 1 N N N 39.584 14.169 -22.286 39.584 14.169 -22.286 O6 ROK 3 ROK N5 N5 N 0 1 N N N 39.294 11.829 -22.671 39.294 11.829 -22.671 N5 ROK 4 ROK C10 C10 C 0 1 N N N 39.076 10.543 -22.402 39.076 10.543 -22.402 C10 ROK 5 ROK O13 O13 O 0 1 N N N 38.524 10.144 -21.254 38.524 10.144 -21.254 O13 ROK 6 ROK N12 N12 N 0 1 N N N 39.452 9.672 -23.342 39.452 9.672 -23.342 N12 ROK 7 ROK C15 C15 C 0 1 N N N 39.279 8.240 -23.190 39.279 8.240 -23.190 C15 ROK 8 ROK C16 C16 C 0 1 N N N 40.675 7.711 -23.395 40.675 7.711 -23.395 C16 ROK 9 ROK S17 S17 S 0 1 N N N 41.211 7.227 -21.745 41.211 7.227 -21.745 S17 ROK 10 ROK C1 C1 C 0 1 Y N N 37.336 13.179 -21.900 37.336 13.179 -21.900 C1 ROK 11 ROK C4 C4 C 0 1 Y N N 36.807 13.875 -22.981 36.807 13.875 -22.981 C4 ROK 12 ROK C9 C9 C 0 1 Y N N 35.429 14.048 -23.108 35.429 14.048 -23.108 C9 ROK 13 ROK C11 C11 C 0 1 Y N N 34.571 13.517 -22.151 34.571 13.517 -22.151 C11 ROK 14 ROK N14 N14 N 0 1 N N N 33.236 13.703 -22.293 33.236 13.703 -22.293 N14 ROK 15 ROK C8 C8 C 0 1 Y N N 35.086 12.816 -21.061 35.086 12.816 -21.061 C8 ROK 16 ROK C3 C3 C 0 1 Y N N 36.470 12.649 -20.944 36.470 12.649 -20.944 C3 ROK 17 ROK H5 H5 H 0 1 N N N 39.749 12.040 -23.536 39.749 12.040 -23.536 H5 ROK 18 ROK H12 H12 H 0 1 N N N 39.868 10.020 -24.182 39.868 10.020 -24.182 H12 ROK 19 ROK H151 1H15 H 0 0 N N N 38.886 7.980 -22.196 38.886 7.980 -22.196 H151 ROK 20 ROK H152 2H15 H 0 0 N N N 38.548 7.815 -23.894 38.548 7.815 -23.894 H152 ROK 21 ROK H161 1H16 H 0 0 N N N 40.679 6.853 -24.084 40.680 6.853 -24.084 H161 ROK 22 ROK H162 2H16 H 0 0 N N N 41.343 8.457 -23.851 41.343 8.457 -23.851 H162 ROK 23 ROK H17 H17 H 0 1 N N N 42.506 7.110 -21.726 42.506 7.110 -21.726 H17 ROK 24 ROK H4 H4 H 0 1 N N N 37.469 14.285 -23.729 37.469 14.285 -23.729 H4 ROK 25 ROK H3 H3 H 0 1 N N N 36.873 12.103 -20.103 36.873 12.103 -20.104 H3 ROK 26 ROK H9 H9 H 0 1 N N N 35.028 14.594 -23.949 35.028 14.594 -23.949 H9 ROK 27 ROK H141 1H14 H 0 0 N N N 32.808 13.749 -21.391 32.807 13.749 -21.391 H141 ROK 28 ROK H142 2H14 H 0 0 N N N 33.069 14.558 -22.785 33.069 14.557 -22.785 H142 ROK 29 ROK H8 H8 H 0 1 N N N 34.422 12.406 -20.314 34.423 12.406 -20.314 H8 ROK 30 # 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 ROK O7 S2 DOUB N N 1 ROK S2 O6 DOUB N N 2 ROK S2 N5 SING N N 3 ROK S2 C1 SING N N 4 ROK N5 C10 SING N N 5 ROK C10 O13 DOUB N N 6 ROK C10 N12 SING N N 7 ROK N12 C15 SING N N 8 ROK C15 C16 SING N N 9 ROK C16 S17 SING N N 10 ROK C1 C4 SING Y N 11 ROK C1 C3 DOUB Y N 12 ROK C4 C9 DOUB Y N 13 ROK C9 C11 SING Y N 14 ROK C11 N14 SING N N 15 ROK C11 C8 DOUB Y N 16 ROK C8 C3 SING Y N 17 ROK N5 H5 SING N N 18 ROK N12 H12 SING N N 19 ROK C15 H151 SING N N 20 ROK C15 H152 SING N N 21 ROK C16 H161 SING N N 22 ROK C16 H162 SING N N 23 ROK S17 H17 SING N N 24 ROK C4 H4 SING N N 25 ROK C3 H3 SING N N 26 ROK C9 H9 SING N N 27 ROK N14 H141 SING N N 28 ROK N14 H142 SING N N 29 ROK C8 H8 SING N N 30 # 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 ROK SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(N)cc1)NC(=O)NCCS" ROK SMILES_CANONICAL CACTVS 3.341 "Nc1ccc(cc1)[S](=O)(=O)NC(=O)NCCS" ROK SMILES CACTVS 3.341 "Nc1ccc(cc1)[S](=O)(=O)NC(=O)NCCS" ROK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1N)S(=O)(=O)NC(=O)NCCS" ROK SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1N)S(=O)(=O)NC(=O)NCCS" ROK InChI InChI 1.03 "InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)" ROK InChIKey InChI 1.03 LHVDNDIAMJOEKH-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 ROK "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-N-[(2-sulfanylethyl)carbamoyl]benzenesulfonamide" ROK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ROK "Create component" 2008-05-09 EBI ROK "Modify aromatic_flag" 2011-06-04 RCSB ROK "Modify descriptor" 2011-06-04 RCSB #