data_B2K # _chem_comp.id B2K _chem_comp.name "4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-02 _chem_comp.pdbx_modified_date 2011-09-09 _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 263.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B2K _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 3B25 _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 B2K C1 C1 C 0 1 Y N N 63.769 13.502 25.269 -2.128 0.201 -1.194 C1 B2K 1 B2K C2 C2 C 0 1 Y N N 63.195 14.720 24.900 -3.254 0.979 -0.996 C2 B2K 2 B2K C3 C3 C 0 1 Y N N 62.155 14.763 23.957 -3.820 1.069 0.262 C3 B2K 3 B2K C4 C4 C 0 1 N N N 61.571 16.112 23.543 -5.047 1.917 0.477 C4 B2K 4 B2K C5 C5 C 0 1 Y N N 61.672 13.583 23.385 -3.261 0.381 1.322 C5 B2K 5 B2K C6 C6 C 0 1 Y N N 62.219 12.360 23.802 -2.135 -0.397 1.125 C6 B2K 6 B2K C7 C7 C 0 1 Y N N 63.284 12.325 24.712 -1.568 -0.486 -0.133 C7 B2K 7 B2K S8 S8 S 0 1 N N N 64.012 10.784 25.182 -0.134 -1.477 -0.385 S8 B2K 8 B2K O9 O9 O 0 1 N N N 63.154 9.679 24.638 -0.126 -2.444 0.657 O9 B2K 9 B2K O10 O10 O 0 1 N N N 64.095 10.718 26.678 -0.120 -1.821 -1.764 O10 B2K 10 B2K C11 C11 C 0 1 Y N N 65.653 10.728 24.523 1.268 -0.444 -0.115 C11 B2K 11 B2K N12 N12 N 0 1 Y N N 66.682 11.261 25.227 1.798 -0.336 1.092 N12 B2K 12 B2K C13 C13 C 0 1 Y N N 65.878 10.200 23.247 1.832 0.261 -1.167 C13 B2K 13 B2K C14 C14 C 0 1 Y N N 67.186 10.163 22.769 2.934 1.062 -0.912 C14 B2K 14 B2K C15 C15 C 0 1 N N N 67.474 9.568 21.381 3.580 1.847 -2.025 C15 B2K 15 B2K N16 N16 N 0 1 Y N N 68.191 10.714 23.491 3.412 1.129 0.319 N16 B2K 16 B2K C17 C17 C 0 1 Y N N 67.948 11.217 24.723 2.852 0.439 1.302 C17 B2K 17 B2K N18 N18 N 0 1 N N N 68.974 11.666 25.419 3.381 0.529 2.578 N18 B2K 18 B2K H1 H1 H 0 1 N N N 64.582 13.475 25.980 -1.689 0.128 -2.177 H1 B2K 19 B2K H2 H2 H 0 1 N N N 63.554 15.637 25.343 -3.691 1.516 -1.825 H2 B2K 20 B2K H4 H4 H 0 1 N N N 62.133 16.507 22.684 -5.940 1.311 0.319 H4 B2K 21 B2K H4A H4A H 0 1 N N N 60.515 15.984 23.263 -5.047 2.304 1.496 H4A B2K 22 B2K H4B H4B H 0 1 N N N 61.644 16.817 24.384 -5.043 2.748 -0.227 H4B B2K 23 B2K H5 H5 H 0 1 N N N 60.893 13.612 22.637 -3.703 0.451 2.305 H5 B2K 24 B2K H6 H6 H 0 1 N N N 61.815 11.435 23.417 -1.698 -0.934 1.953 H6 B2K 25 B2K H13 H13 H 0 1 N N N 65.059 9.831 22.648 1.423 0.187 -2.164 H13 B2K 26 B2K H15 H15 H 0 1 N N N 68.543 9.681 21.148 3.114 2.829 -2.095 H15 B2K 27 B2K H15A H15A H 0 0 N N N 67.209 8.500 21.378 4.644 1.964 -1.817 H15A B2K 28 B2K H15B H15B H 0 0 N N N 66.876 10.097 20.624 3.451 1.315 -2.967 H15B B2K 29 B2K HN18 HN18 H 0 0 N N N 68.654 12.009 26.302 2.980 0.028 3.305 HN18 B2K 30 B2K HN1A HN1A H 0 0 N N N 69.627 10.923 25.567 4.153 1.092 2.744 HN1A B2K 31 # 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 B2K C1 C2 DOUB Y N 1 B2K C1 C7 SING Y N 2 B2K C2 C3 SING Y N 3 B2K C3 C4 SING N N 4 B2K C3 C5 DOUB Y N 5 B2K C5 C6 SING Y N 6 B2K C6 C7 DOUB Y N 7 B2K C7 S8 SING N N 8 B2K S8 O9 DOUB N N 9 B2K S8 O10 DOUB N N 10 B2K S8 C11 SING N N 11 B2K C11 N12 DOUB Y N 12 B2K C11 C13 SING Y N 13 B2K N12 C17 SING Y N 14 B2K C13 C14 DOUB Y N 15 B2K C14 C15 SING N N 16 B2K C14 N16 SING Y N 17 B2K N16 C17 DOUB Y N 18 B2K C17 N18 SING N N 19 B2K C1 H1 SING N N 20 B2K C2 H2 SING N N 21 B2K C4 H4 SING N N 22 B2K C4 H4A SING N N 23 B2K C4 H4B SING N N 24 B2K C5 H5 SING N N 25 B2K C6 H6 SING N N 26 B2K C13 H13 SING N N 27 B2K C15 H15 SING N N 28 B2K C15 H15A SING N N 29 B2K C15 H15B SING N N 30 B2K N18 HN18 SING N N 31 B2K N18 HN1A SING N N 32 # 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 B2K SMILES ACDLabs 12.01 "O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C" B2K InChI InChI 1.03 "InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)18(16,17)11-7-9(2)14-12(13)15-11/h3-7H,1-2H3,(H2,13,14,15)" B2K InChIKey InChI 1.03 XUOYIZBDMDPDEJ-UHFFFAOYSA-N B2K SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)[S](=O)(=O)c2cc(C)nc(N)n2" B2K SMILES CACTVS 3.370 "Cc1ccc(cc1)[S](=O)(=O)c2cc(C)nc(N)n2" B2K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)S(=O)(=O)c2cc(nc(n2)N)C" B2K SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)S(=O)(=O)c2cc(nc(n2)N)C" # 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 B2K "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-6-[(4-methylphenyl)sulfonyl]pyrimidin-2-amine" B2K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-methyl-6-(4-methylphenyl)sulfonyl-pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B2K "Create component" 2011-08-02 PDBJ #