data_MB6 # _chem_comp.id MB6 _chem_comp.name "5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 Cl N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-23 _chem_comp.pdbx_modified_date 2014-06-20 _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 390.823 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MB6 _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 4KUV _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 MB6 CL1 CL20 CL 0 0 N N N -0.931 12.613 15.131 4.490 3.995 0.224 CL20 MB6 1 MB6 C19 C19 C 0 1 Y N N -1.176 11.168 14.107 4.095 2.310 0.079 C19 MB6 2 MB6 C18 C18 C 0 1 Y N N -0.562 9.971 14.455 3.274 1.878 -0.947 C18 MB6 3 MB6 C17 C17 C 0 1 Y N N -0.747 8.852 13.656 2.960 0.537 -1.062 C17 MB6 4 MB6 C21 C21 C 0 1 Y N N -1.966 11.262 12.969 4.607 1.399 0.986 C21 MB6 5 MB6 C22 C22 C 0 1 Y N N -2.150 10.143 12.166 4.297 0.058 0.866 C22 MB6 6 MB6 C16 C16 C 0 1 Y N N -1.537 8.940 12.511 3.467 -0.373 -0.152 C16 MB6 7 MB6 S13 S13 S 0 1 N N N -1.722 7.642 11.604 3.072 -2.083 -0.304 S13 MB6 8 MB6 O14 O14 O 0 1 N N N -0.559 7.448 10.798 2.711 -2.293 -1.662 O14 MB6 9 MB6 O15 O15 O 0 1 N N N -2.901 7.717 10.788 4.120 -2.795 0.340 O15 MB6 10 MB6 N12 N12 N 0 1 N N N -1.790 6.399 12.614 1.705 -2.352 0.591 N12 MB6 11 MB6 C10 C10 C 0 1 N N N -2.898 5.965 13.211 0.542 -1.772 0.235 C10 MB6 12 MB6 O11 O11 O 0 1 N N N -3.998 6.430 13.024 0.496 -1.052 -0.744 O11 MB6 13 MB6 N9 N9 N 0 1 N N N -2.666 4.952 14.032 -0.571 -1.991 0.963 N9 MB6 14 MB6 C8 C8 C 0 1 Y N N -3.590 4.126 14.621 -1.755 -1.313 0.652 C8 MB6 15 MB6 C7 C7 C 0 1 Y N N -4.999 4.191 14.621 -2.626 -0.918 1.659 C7 MB6 16 MB6 N6 N6 N 0 1 Y N N -5.745 3.242 15.288 -3.742 -0.279 1.370 N6 MB6 17 MB6 C23 C23 C 0 1 Y N N -2.980 3.122 15.298 -2.076 -1.020 -0.671 C23 MB6 18 MB6 C24 C24 C 0 1 Y N N -3.736 2.190 15.987 -3.259 -0.348 -0.929 C24 MB6 19 MB6 C5 C5 C 0 1 Y N N -5.125 2.203 15.983 -4.077 0.008 0.127 C5 MB6 20 MB6 S1 S1 S 0 1 N N N -5.882 0.971 16.794 -5.584 0.863 -0.191 S1 MB6 21 MB6 O2 O2 O 0 1 N N N -5.401 -0.347 16.214 -5.947 0.552 -1.529 O2 MB6 22 MB6 O3 O3 O 0 1 N N N -7.306 1.168 16.582 -6.430 0.613 0.923 O3 MB6 23 MB6 N4 N4 N 0 1 N N N -5.467 1.072 18.237 -5.243 2.484 -0.164 N4 MB6 24 MB6 H1 H1 H 0 1 N N N 0.054 9.912 15.340 2.878 2.588 -1.658 H1 MB6 25 MB6 H2 H2 H 0 1 N N N -0.280 7.915 13.921 2.319 0.199 -1.863 H2 MB6 26 MB6 H3 H3 H 0 1 N N N -2.435 12.200 12.709 5.248 1.736 1.787 H3 MB6 27 MB6 H4 H4 H 0 1 N N N -2.764 10.205 11.280 4.693 -0.653 1.577 H4 MB6 28 MB6 H5 H5 H 0 1 N N N -0.938 5.914 12.810 1.742 -2.927 1.372 H5 MB6 29 MB6 H6 H6 H 0 1 N N N -1.707 4.768 14.247 -0.551 -2.618 1.703 H6 MB6 30 MB6 H7 H7 H 0 1 N N N -5.498 4.991 14.094 -2.386 -1.136 2.689 H7 MB6 31 MB6 H8 H8 H 0 1 N N N -1.902 3.050 15.300 -1.417 -1.310 -1.477 H8 MB6 32 MB6 H9 H9 H 0 1 N N N -3.226 1.422 16.550 -3.539 -0.104 -1.943 H9 MB6 33 MB6 H10 H10 H 0 1 N N N -5.905 0.342 18.762 -5.760 3.097 -0.710 H10 MB6 34 MB6 H11 H11 H 0 1 N N N -4.473 0.981 18.305 -4.527 2.819 0.396 H11 MB6 35 # 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 MB6 O15 S13 DOUB N N 1 MB6 O14 S13 DOUB N N 2 MB6 S13 C16 SING N N 3 MB6 S13 N12 SING N N 4 MB6 C22 C16 DOUB Y N 5 MB6 C22 C21 SING Y N 6 MB6 C16 C17 SING Y N 7 MB6 N12 C10 SING N N 8 MB6 C21 C19 DOUB Y N 9 MB6 O11 C10 DOUB N N 10 MB6 C10 N9 SING N N 11 MB6 C17 C18 DOUB Y N 12 MB6 N9 C8 SING N N 13 MB6 C19 C18 SING Y N 14 MB6 C19 CL1 SING N N 15 MB6 C7 C8 DOUB Y N 16 MB6 C7 N6 SING Y N 17 MB6 C8 C23 SING Y N 18 MB6 N6 C5 DOUB Y N 19 MB6 C23 C24 DOUB Y N 20 MB6 C5 C24 SING Y N 21 MB6 C5 S1 SING N N 22 MB6 O2 S1 DOUB N N 23 MB6 O3 S1 DOUB N N 24 MB6 S1 N4 SING N N 25 MB6 C18 H1 SING N N 26 MB6 C17 H2 SING N N 27 MB6 C21 H3 SING N N 28 MB6 C22 H4 SING N N 29 MB6 N12 H5 SING N N 30 MB6 N9 H6 SING N N 31 MB6 C7 H7 SING N N 32 MB6 C23 H8 SING N N 33 MB6 C24 H9 SING N N 34 MB6 N4 H10 SING N N 35 MB6 N4 H11 SING N N 36 # 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 MB6 SMILES ACDLabs 12.01 "O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)cc2)N" MB6 InChI InChI 1.03 "InChI=1S/C12H11ClN4O5S2/c13-8-1-4-10(5-2-8)24(21,22)17-12(18)16-9-3-6-11(15-7-9)23(14,19)20/h1-7H,(H2,14,19,20)(H2,16,17,18)" MB6 InChIKey InChI 1.03 OBPYYKUIAZWAFC-UHFFFAOYSA-N MB6 SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)N[S](=O)(=O)c2ccc(Cl)cc2)cn1" MB6 SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)N[S](=O)(=O)c2ccc(Cl)cc2)cn1" MB6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N)Cl" MB6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N)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 MB6 "SYSTEMATIC NAME" ACDLabs 12.01 "5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide" MB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(4-chlorophenyl)sulfonyl-3-(6-sulfamoylpyridin-3-yl)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 MB6 "Create component" 2013-05-23 RCSB MB6 "Initial release" 2014-06-25 RCSB #