data_MB2 # _chem_comp.id MB2 _chem_comp.name "5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 F 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 374.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MB2 _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 4KUW _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 MB2 F20 F20 F 0 1 N N N -1.376 12.318 14.712 4.373 4.125 0.293 F20 MB2 1 MB2 C19 C19 C 0 1 Y N N -1.478 11.206 13.965 4.150 2.800 0.158 C19 MB2 2 MB2 C18 C18 C 0 1 Y N N -0.862 10.032 14.388 3.367 2.331 -0.883 C18 MB2 3 MB2 C17 C17 C 0 1 Y N N -0.964 8.880 13.618 3.140 0.975 -1.020 C17 MB2 4 MB2 C21 C21 C 0 1 Y N N -2.197 11.232 12.774 4.708 1.908 1.059 C21 MB2 5 MB2 C22 C22 C 0 1 Y N N -2.300 10.079 11.998 4.484 0.552 0.917 C22 MB2 6 MB2 C16 C16 C 0 1 Y N N -1.684 8.900 12.422 3.694 0.086 -0.117 C16 MB2 7 MB2 S13 S13 S 0 1 N N N -1.785 7.564 11.553 3.409 -1.643 -0.297 S13 MB2 8 MB2 O14 O14 O 0 1 N N N -0.603 7.441 10.753 3.075 -1.856 -1.662 O14 MB2 9 MB2 O15 O15 O 0 1 N N N -2.946 7.571 10.700 4.492 -2.298 0.350 O15 MB2 10 MB2 N12 N12 N 0 1 N N N -1.834 6.328 12.575 2.051 -2.010 0.578 N12 MB2 11 MB2 C10 C10 C 0 1 N N N -2.958 5.872 13.154 0.858 -1.499 0.217 C10 MB2 12 MB2 O11 O11 O 0 1 N N N -4.061 6.336 12.925 0.778 -0.768 -0.752 O11 MB2 13 MB2 N9 N9 N 0 1 N N N -2.757 4.851 13.983 -0.247 -1.797 0.929 N9 MB2 14 MB2 C8 C8 C 0 1 Y N N -3.679 4.049 14.584 -1.468 -1.190 0.613 C8 MB2 15 MB2 C7 C7 C 0 1 Y N N -5.081 4.164 14.605 -1.791 -0.899 -0.709 C7 MB2 16 MB2 C6 C6 C 0 1 Y N N -5.835 3.193 15.290 -3.012 -0.298 -0.971 C6 MB2 17 MB2 C23 C23 C 0 1 Y N N -3.100 2.978 15.235 -2.377 -0.874 1.615 C23 MB2 18 MB2 N24 N24 N 0 1 Y N N -3.830 2.074 15.872 -3.528 -0.303 1.321 N24 MB2 19 MB2 C5 C5 C 0 1 Y N N -5.169 2.133 15.927 -3.862 -0.009 0.080 C5 MB2 20 MB2 S1 S1 S 0 1 N N N -5.867 0.936 16.747 -5.416 0.755 -0.245 S1 MB2 21 MB2 O2 O2 O 0 1 N N N -5.468 0.997 18.132 -5.228 2.149 -0.040 O2 MB2 22 MB2 O3 O3 O 0 1 N N N -7.287 0.997 16.611 -5.886 0.206 -1.468 O3 MB2 23 MB2 N4 N4 N 0 1 N N N -5.293 -0.434 16.155 -6.467 0.247 0.930 N4 MB2 24 MB2 H1 H1 H 0 1 N N N -0.305 10.016 15.313 2.934 3.025 -1.588 H1 MB2 25 MB2 H2 H2 H 0 1 N N N -0.486 7.968 13.945 2.530 0.609 -1.833 H2 MB2 26 MB2 H3 H3 H 0 1 N N N -2.675 12.145 12.451 5.319 2.273 1.871 H3 MB2 27 MB2 H4 H4 H 0 1 N N N -2.855 10.097 11.071 4.917 -0.143 1.621 H4 MB2 28 MB2 H5 H5 H 0 1 N N N -0.974 5.868 12.795 2.115 -2.592 1.351 H5 MB2 29 MB2 H6 H6 H 0 1 N N N -1.801 4.645 14.193 -0.196 -2.432 1.660 H6 MB2 30 MB2 H7 H7 H 0 1 N N N -5.571 4.985 14.103 -1.107 -1.135 -1.511 H7 MB2 31 MB2 H8 H8 H 0 1 N N N -6.912 3.262 15.325 -3.296 -0.057 -1.985 H8 MB2 32 MB2 H9 H9 H 0 1 N N N -2.025 2.874 15.225 -2.139 -1.099 2.644 H9 MB2 33 MB2 H10 H10 H 0 1 N N N -5.704 -1.206 16.640 -7.193 0.825 1.214 H10 MB2 34 MB2 H11 H11 H 0 1 N N N -5.515 -0.496 15.182 -6.357 -0.628 1.334 H11 MB2 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 MB2 O15 S13 DOUB N N 1 MB2 O14 S13 DOUB N N 2 MB2 S13 C16 SING N N 3 MB2 S13 N12 SING N N 4 MB2 C22 C16 DOUB Y N 5 MB2 C22 C21 SING Y N 6 MB2 C16 C17 SING Y N 7 MB2 N12 C10 SING N N 8 MB2 C21 C19 DOUB Y N 9 MB2 O11 C10 DOUB N N 10 MB2 C10 N9 SING N N 11 MB2 C17 C18 DOUB Y N 12 MB2 C19 C18 SING Y N 13 MB2 C19 F20 SING N N 14 MB2 N9 C8 SING N N 15 MB2 C8 C7 DOUB Y N 16 MB2 C8 C23 SING Y N 17 MB2 C7 C6 SING Y N 18 MB2 C23 N24 DOUB Y N 19 MB2 C6 C5 DOUB Y N 20 MB2 N24 C5 SING Y N 21 MB2 C5 S1 SING N N 22 MB2 N4 S1 SING N N 23 MB2 O3 S1 DOUB N N 24 MB2 S1 O2 DOUB N N 25 MB2 C18 H1 SING N N 26 MB2 C17 H2 SING N N 27 MB2 C21 H3 SING N N 28 MB2 C22 H4 SING N N 29 MB2 N12 H5 SING N N 30 MB2 N9 H6 SING N N 31 MB2 C7 H7 SING N N 32 MB2 C6 H8 SING N N 33 MB2 C23 H9 SING N N 34 MB2 N4 H10 SING N N 35 MB2 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 MB2 SMILES ACDLabs 12.01 "O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(F)cc1)cc2)N" MB2 InChI InChI 1.03 "InChI=1S/C12H11FN4O5S2/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)" MB2 InChIKey InChI 1.03 IQSPZQMMEJIGTG-UHFFFAOYSA-N MB2 SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)N[S](=O)(=O)c2ccc(F)cc2)cn1" MB2 SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)N[S](=O)(=O)c2ccc(F)cc2)cn1" MB2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1F)S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N" MB2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1F)S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)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 MB2 "SYSTEMATIC NAME" ACDLabs 12.01 "5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide" MB2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(4-fluorophenyl)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 MB2 "Create component" 2013-05-23 RCSB MB2 "Initial release" 2014-06-25 RCSB #