data_MB1 # _chem_comp.id MB1 _chem_comp.name 2-chloro-5-nitrobenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-04 _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 236.633 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MB1 _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 2QP6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 MB1 S1 S1 S 0 1 N N N -5.939 0.766 16.753 1.741 1.157 -0.095 S1 MB1 1 MB1 O1 O1 O 0 1 N N N -7.371 0.707 16.703 1.235 2.485 -0.092 O1 MB1 2 MB1 O2 O2 O 0 1 N N N -5.300 1.057 18.007 2.591 0.651 -1.115 O2 MB1 3 MB1 N1 N1 N 0 1 N N N -5.366 -0.603 16.243 2.558 0.965 1.332 N1 MB1 4 MB1 C1 C1 C 0 1 Y N N -4.746 4.006 13.699 -1.861 -1.582 0.042 C1 MB1 5 MB1 C2 C2 C 0 1 Y N N -4.470 2.627 13.478 -2.035 -0.212 0.004 C2 MB1 6 MB1 C3 C3 C 0 1 Y N N -4.840 1.665 14.426 -0.935 0.625 -0.038 C3 MB1 7 MB1 C4 C4 C 0 1 Y N N -5.492 2.055 15.609 0.339 0.091 -0.041 C4 MB1 8 MB1 C5 C5 C 0 1 Y N N -5.782 3.424 15.852 0.515 -1.281 -0.004 C5 MB1 9 MB1 C6 C6 C 0 1 Y N N -5.399 4.395 14.884 -0.586 -2.118 0.038 C6 MB1 10 MB1 CL CL CL 0 0 N N N -6.581 3.902 17.277 2.115 -1.953 -0.009 CL MB1 11 MB1 N2 N2 N 1 1 N N N -3.788 2.175 12.215 -3.400 0.361 0.008 N2 MB1 12 MB1 O3 O3 O 0 1 N N N -4.160 2.742 10.965 -3.554 1.568 -0.026 O3 MB1 13 MB1 O4 O4 O -1 1 N N N -2.803 1.163 12.273 -4.370 -0.376 0.044 O4 MB1 14 MB1 HN11 1HN1 H 0 0 N N N -5.244 -0.565 15.251 2.342 1.525 2.094 HN11 MB1 15 MB1 HN12 2HN1 H 0 0 N N N -4.484 -0.779 16.681 3.253 0.292 1.406 HN12 MB1 16 MB1 H1 H1 H 0 1 N N N -4.458 4.745 12.966 -2.720 -2.235 0.079 H1 MB1 17 MB1 H3 H3 H 0 1 N N N -4.624 0.622 14.248 -1.072 1.696 -0.067 H3 MB1 18 MB1 H6 H6 H 0 1 N N N -5.611 5.439 15.060 -0.450 -3.188 0.072 H6 MB1 19 # 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 MB1 O3 N2 DOUB N N 1 MB1 N2 O4 SING N N 2 MB1 N2 C2 SING N N 3 MB1 C2 C1 DOUB Y N 4 MB1 C2 C3 SING Y N 5 MB1 C1 C6 SING Y N 6 MB1 C3 C4 DOUB Y N 7 MB1 C6 C5 DOUB Y N 8 MB1 C4 C5 SING Y N 9 MB1 C4 S1 SING N N 10 MB1 C5 CL SING N N 11 MB1 N1 S1 SING N N 12 MB1 O1 S1 DOUB N N 13 MB1 S1 O2 DOUB N N 14 MB1 N1 HN11 SING N N 15 MB1 N1 HN12 SING N N 16 MB1 C1 H1 SING N N 17 MB1 C3 H3 SING N N 18 MB1 C6 H6 SING N N 19 # 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 MB1 SMILES ACDLabs 10.04 "O=S(=O)(c1cc(ccc1Cl)[N+]([O-])=O)N" MB1 SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1cc(ccc1Cl)[N+]([O-])=O" MB1 SMILES CACTVS 3.341 "N[S](=O)(=O)c1cc(ccc1Cl)[N+]([O-])=O" MB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1[N+](=O)[O-])S(=O)(=O)N)Cl" MB1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1[N+](=O)[O-])S(=O)(=O)N)Cl" MB1 InChI InChI 1.03 "InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H,(H2,8,12,13)" MB1 InChIKey InChI 1.03 ZAJALNCZCSSGJC-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 MB1 "SYSTEMATIC NAME" ACDLabs 10.04 2-chloro-5-nitrobenzenesulfonamide MB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-chloro-5-nitro-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 MB1 "Create component" 2007-09-04 RCSB MB1 "Modify aromatic_flag" 2011-06-04 RCSB MB1 "Modify descriptor" 2011-06-04 RCSB #