data_16K # _chem_comp.id 16K _chem_comp.name "4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-05 _chem_comp.pdbx_modified_date 2013-04-26 _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 327.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16K _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 3RDF _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 16K S S S 0 1 Y N N 0.029 -7.335 -25.451 -4.969 0.830 0.368 S 16K 1 16K C1 C1 C 0 1 Y N N -0.683 -5.909 -26.128 -3.464 -0.030 0.048 C1 16K 2 16K N1 N1 N 0 1 Y N N 1.125 -5.914 -27.631 -1.038 -0.219 -0.135 N1 16K 3 16K O1 O1 O 0 1 N N N 1.025 -10.392 -27.400 5.912 -2.145 0.813 O1 16K 4 16K C2 C2 C 0 1 Y N N 0.145 -5.136 -27.042 -2.104 0.536 0.131 C2 16K 5 16K N2 N2 N 0 1 Y N N 1.861 -3.961 -28.949 0.391 1.553 0.274 N2 16K 6 16K O2 O2 O -1 1 N N N 2.731 -11.561 -26.936 7.198 -0.529 0.381 O2 16K 7 16K C3 C3 C 0 1 Y N N 1.961 -5.310 -28.561 0.182 0.288 -0.062 C3 16K 8 16K N3 N3 N 0 1 N N N 3.050 -5.964 -29.163 1.268 -0.523 -0.345 N3 16K 9 16K C4 C4 C 0 1 Y N N 0.869 -3.236 -28.342 -0.620 2.362 0.552 C4 16K 10 16K N4 N4 N 1 1 N N N 2.221 -10.595 -27.459 6.077 -1.005 0.418 N4 16K 11 16K C5 C5 C 0 1 Y N N -0.026 -3.775 -27.377 -1.912 1.877 0.489 C5 16K 12 16K N5 N5 N 0 1 Y N N -2.312 -6.601 -24.594 -5.067 -1.557 -0.284 N5 16K 13 16K C6 C6 C 0 1 Y N N 3.451 -7.313 -28.958 2.556 0.021 -0.385 C6 16K 14 16K C7 C7 C 0 1 Y N N 2.681 -8.266 -28.225 3.645 -0.738 0.023 C7 16K 15 16K C8 C8 C 0 1 Y N N 3.090 -9.604 -28.197 4.915 -0.198 -0.018 C8 16K 16 16K C9 C9 C 0 1 Y N N 4.261 -10.044 -28.854 5.103 1.097 -0.467 C9 16K 17 16K C10 C10 C 0 1 Y N N 5.041 -9.087 -29.558 4.021 1.855 -0.874 C10 16K 18 16K C11 C11 C 0 1 Y N N 4.651 -7.737 -29.616 2.749 1.319 -0.840 C11 16K 19 16K C12 C12 C 0 1 Y N N -1.923 -5.665 -25.551 -3.779 -1.303 -0.285 C12 16K 20 16K C13 C13 C 0 1 Y N N -1.352 -7.521 -24.460 -5.862 -0.587 0.027 C13 16K 21 16K C14 C14 C 0 1 N N N -1.441 -8.642 -23.483 -7.365 -0.691 0.081 C14 16K 22 16K C15 C15 C 0 1 N N N -2.884 -4.561 -25.751 -2.740 -2.339 -0.627 C15 16K 23 16K HN3 HN3 H 0 1 N N N 3.600 -5.425 -29.801 1.136 -1.469 -0.514 HN3 16K 24 16K H4 H4 H 0 1 N N N 0.761 -2.196 -28.612 -0.436 3.391 0.825 H4 16K 25 16K H5 H5 H 0 1 N N N -0.799 -3.173 -26.923 -2.754 2.516 0.710 H5 16K 26 16K H7 H7 H 0 1 N N N 1.791 -7.957 -27.697 3.499 -1.749 0.374 H7 16K 27 16K H9 H9 H 0 1 N N N 4.556 -11.082 -28.822 6.098 1.517 -0.498 H9 16K 28 16K H10 H10 H 0 1 N N N 5.947 -9.401 -30.056 4.171 2.866 -1.223 H10 16K 29 16K H11 H11 H 0 1 N N N 5.254 -7.022 -30.155 1.904 1.910 -1.162 H11 16K 30 16K H14 H14 H 0 1 N N N -0.526 -9.250 -23.537 -7.781 -0.443 -0.896 H14 16K 31 16K H14A H14A H 0 0 N N N -1.551 -8.235 -22.467 -7.650 -1.708 0.350 H14A 16K 32 16K H14B H14B H 0 0 N N N -2.312 -9.269 -23.723 -7.750 0.004 0.827 H14B 16K 33 16K H15 H15 H 0 1 N N N -3.747 -4.700 -25.083 -2.435 -2.862 0.280 H15 16K 34 16K H15A H15A H 0 0 N N N -2.394 -3.603 -25.523 -3.160 -3.054 -1.334 H15A 16K 35 16K H15B H15B H 0 0 N N N -3.227 -4.558 -26.796 -1.874 -1.852 -1.074 H15B 16K 36 # 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 16K S C13 SING Y N 1 16K C1 S SING Y N 2 16K C1 C12 DOUB Y N 3 16K N1 C2 SING Y N 4 16K C2 C1 SING Y N 5 16K N2 C3 SING Y N 6 16K N2 C4 DOUB Y N 7 16K C3 N1 DOUB Y N 8 16K N3 C3 SING N N 9 16K N3 C6 SING N N 10 16K N3 HN3 SING N N 11 16K C4 C5 SING Y N 12 16K C4 H4 SING N N 13 16K N4 O1 DOUB N N 14 16K N4 O2 SING N N 15 16K C5 C2 DOUB Y N 16 16K C5 H5 SING N N 17 16K N5 C13 DOUB Y N 18 16K C6 C7 SING Y N 19 16K C7 C8 DOUB Y N 20 16K C7 H7 SING N N 21 16K C8 N4 SING N N 22 16K C9 C8 SING Y N 23 16K C9 H9 SING N N 24 16K C10 C9 DOUB Y N 25 16K C10 H10 SING N N 26 16K C11 C6 DOUB Y N 27 16K C11 C10 SING Y N 28 16K C11 H11 SING N N 29 16K C12 N5 SING Y N 30 16K C13 C14 SING N N 31 16K C14 H14 SING N N 32 16K C14 H14A SING N N 33 16K C14 H14B SING N N 34 16K C15 C12 SING N N 35 16K C15 H15 SING N N 36 16K C15 H15A SING N N 37 16K C15 H15B SING N N 38 # 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 16K SMILES ACDLabs 12.01 "[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)C)ccn3" 16K SMILES_CANONICAL CACTVS 3.370 "Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2" 16K SMILES CACTVS 3.370 "Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2" 16K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]" 16K SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]" 16K InChI InChI 1.03 "InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)" 16K InChIKey InChI 1.03 DEIGLICSSNUYPO-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 16K "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine" 16K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)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 16K "Create component" 2011-04-05 RCSB 16K "Modify aromatic_flag" 2011-06-04 RCSB 16K "Modify descriptor" 2011-06-04 RCSB 16K "Initial release" 2013-05-01 RCSB #