data_1MS # _chem_comp.id 1MS _chem_comp.name "N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-06 _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 337.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1MS _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 3E9Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 1MS O8 O8 O 0 1 N N N 53.626 57.050 43.730 -3.102 1.097 2.699 O8 1MS 1 1MS N7 N7 N 1 1 N N N 52.915 56.326 44.733 -2.645 0.934 1.581 N7 1MS 2 1MS O9 O9 O -1 1 N N N 52.774 54.937 44.541 -2.127 1.865 0.993 O9 1MS 3 1MS C1 C1 C 0 1 Y N N 52.420 56.988 45.790 -2.716 -0.399 0.941 C1 1MS 4 1MS C6 C6 C 0 1 Y N N 52.645 58.360 45.820 -3.166 -1.489 1.661 C6 1MS 5 1MS C5 C5 C 0 1 Y N N 52.197 59.186 46.845 -3.232 -2.734 1.063 C5 1MS 6 1MS C4 C4 C 0 1 Y N N 51.478 58.753 47.959 -2.848 -2.888 -0.255 C4 1MS 7 1MS C3 C3 C 0 1 Y N N 51.172 57.248 48.032 -2.398 -1.797 -0.976 C3 1MS 8 1MS C2 C2 C 0 1 Y N N 51.713 56.417 46.857 -2.337 -0.552 -0.380 C2 1MS 9 1MS S10 S10 S 0 1 N N N 51.334 54.697 46.973 -1.770 0.839 -1.301 S10 1MS 10 1MS O11 O11 O 0 1 N N N 50.922 54.384 48.372 -1.376 0.344 -2.573 O11 1MS 11 1MS O12 O12 O 0 1 N N N 50.180 54.403 46.067 -2.746 1.857 -1.131 O12 1MS 12 1MS N13 N13 N 0 1 N N N 52.585 53.682 46.572 -0.391 1.385 -0.564 N13 1MS 13 1MS C14 C14 C 0 1 N N N 53.806 53.931 47.059 0.706 0.603 -0.521 C14 1MS 14 1MS O15 O15 O 0 1 N N N 54.002 54.713 47.989 0.656 -0.537 -0.942 O15 1MS 15 1MS N16 N16 N 0 1 N N N 54.784 53.251 46.443 1.857 1.084 -0.012 N16 1MS 16 1MS C18 C18 C 0 1 Y N N 56.097 53.305 46.715 2.987 0.278 0.032 C18 1MS 17 1MS N17 N17 N 0 1 Y N N 56.620 54.170 47.609 2.916 -0.961 -0.431 N17 1MS 18 1MS C23 C23 C 0 1 Y N N 57.921 54.219 47.871 3.974 -1.755 -0.404 C23 1MS 19 1MS C22 C22 C 0 1 Y N N 58.815 53.369 47.225 5.166 -1.276 0.116 C22 1MS 20 1MS C20 C20 C 0 1 Y N N 58.328 52.459 46.295 5.205 0.025 0.591 C20 1MS 21 1MS C21 C21 C 0 1 N N N 59.193 51.598 45.631 6.479 0.590 1.165 C21 1MS 22 1MS N19 N19 N 0 1 Y N N 56.953 52.421 46.033 4.112 0.768 0.530 N19 1MS 23 1MS H6 H6 H 0 1 N N N 53.196 58.807 45.006 -3.466 -1.369 2.692 H6 1MS 24 1MS H5 H5 H 0 1 N N N 52.422 60.240 46.773 -3.583 -3.586 1.627 H5 1MS 25 1MS H4 H4 H 0 1 N N N 51.154 59.438 48.729 -2.898 -3.861 -0.722 H4 1MS 26 1MS H3 H3 H 0 1 N N N 50.618 56.807 48.848 -2.098 -1.918 -2.007 H3 1MS 27 1MS HN13 HN13 H 0 0 N N N 52.428 52.895 45.975 -0.372 2.268 -0.163 HN13 1MS 28 1MS HN16 HN16 H 0 0 N N N 54.505 52.639 45.703 1.897 1.993 0.323 HN16 1MS 29 1MS H23 H23 H 0 1 N N N 58.291 54.929 48.596 3.909 -2.765 -0.782 H23 1MS 30 1MS H22 H22 H 0 1 N N N 59.872 53.416 47.444 6.044 -1.903 0.150 H22 1MS 31 1MS H21 H21 H 0 1 N N N 58.790 51.370 44.633 7.060 1.058 0.370 H21 1MS 32 1MS H21A H21A H 0 0 N N N 60.178 52.076 45.528 6.238 1.333 1.925 H21A 1MS 33 1MS H21B H21B H 0 0 N N N 59.295 50.666 46.206 7.062 -0.214 1.614 H21B 1MS 34 # 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 1MS O8 N7 DOUB N N 1 1MS N7 O9 SING N N 2 1MS N7 C1 SING N N 3 1MS C1 C6 DOUB Y N 4 1MS C1 C2 SING Y N 5 1MS C6 C5 SING Y N 6 1MS C5 C4 DOUB Y N 7 1MS C4 C3 SING Y N 8 1MS C3 C2 DOUB Y N 9 1MS C2 S10 SING N N 10 1MS S10 O11 DOUB N N 11 1MS S10 O12 DOUB N N 12 1MS S10 N13 SING N N 13 1MS N13 C14 SING N N 14 1MS C14 O15 DOUB N N 15 1MS C14 N16 SING N N 16 1MS N16 C18 SING N N 17 1MS C18 N17 DOUB Y N 18 1MS C18 N19 SING Y N 19 1MS N17 C23 SING Y N 20 1MS C23 C22 DOUB Y N 21 1MS C22 C20 SING Y N 22 1MS C20 C21 SING N N 23 1MS C20 N19 DOUB Y N 24 1MS C6 H6 SING N N 25 1MS C5 H5 SING N N 26 1MS C4 H4 SING N N 27 1MS C3 H3 SING N N 28 1MS N13 HN13 SING N N 29 1MS N16 HN16 SING N N 30 1MS C23 H23 SING N N 31 1MS C22 H22 SING N N 32 1MS C21 H21 SING N N 33 1MS C21 H21A SING N N 34 1MS C21 H21B SING N N 35 # 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 1MS SMILES ACDLabs 10.04 "O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2[N+]([O-])=O" 1MS SMILES_CANONICAL CACTVS 3.341 "Cc1ccnc(NC(=O)N[S](=O)(=O)c2ccccc2[N+]([O-])=O)n1" 1MS SMILES CACTVS 3.341 "Cc1ccnc(NC(=O)N[S](=O)(=O)c2ccccc2[N+]([O-])=O)n1" 1MS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]" 1MS SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]" 1MS InChI InChI 1.03 "InChI=1S/C12H11N5O5S/c1-8-6-7-13-11(14-8)15-12(18)16-23(21,22)10-5-3-2-4-9(10)17(19)20/h2-7H,1H3,(H2,13,14,15,16,18)" 1MS InChIKey InChI 1.03 DPIRXVCCFDCYGI-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 1MS "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide" 1MS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-methylpyrimidin-2-yl)-1-(2-nitrophenyl)sulfonyl-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 1MS "Create component" 2008-10-06 PDBJ 1MS "Modify aromatic_flag" 2011-06-04 RCSB 1MS "Modify descriptor" 2011-06-04 RCSB #