data_19K # _chem_comp.id 19K _chem_comp.name "N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-16 _chem_comp.pdbx_modified_date 2012-07-27 _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 370.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 19K _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 3SW7 _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 19K S S S 0 1 Y N N 13.015 7.240 -10.872 -5.681 1.002 -0.368 S 19K 1 19K C1 C1 C 0 1 N N N 14.378 5.315 -9.309 -8.181 -0.306 0.051 C1 19K 2 19K N1 N1 N 0 1 Y N N 15.258 6.137 -11.463 -5.950 -1.330 0.418 N1 19K 3 19K O1 O1 O 0 1 N N N 7.153 13.484 -10.107 4.917 -2.846 -0.872 O1 19K 4 19K C2 C2 C 0 1 Y N N 14.333 6.154 -10.546 -6.674 -0.319 0.069 C2 19K 5 19K N2 N2 N 0 1 Y N N 11.368 10.296 -14.663 -0.280 1.302 -0.420 N2 19K 6 19K C3 C3 C 0 1 Y N N 14.980 7.000 -12.510 -4.646 -1.179 0.380 C3 19K 7 19K N3 N3 N 0 1 N N N 10.143 10.620 -12.743 0.446 -0.800 0.297 N3 19K 8 19K C4 C4 C 0 1 N N N 16.002 7.162 -13.585 -3.684 -2.275 0.759 C4 19K 9 19K N4 N4 N 0 1 N N N 8.082 10.124 -7.437 5.731 0.960 0.239 N4 19K 10 19K C5 C5 C 0 1 Y N N 13.758 7.690 -12.385 -4.241 0.044 -0.030 C5 19K 11 19K N5 N5 N 1 1 N N N 7.129 12.464 -9.434 5.182 -1.704 -0.541 N5 19K 12 19K C6 C6 C 0 1 Y N N 12.969 8.572 -13.265 -2.843 0.496 -0.170 C6 19K 13 19K N6 N6 N 0 1 Y N N 11.944 9.170 -12.638 -1.834 -0.326 0.117 N6 19K 14 19K C7 C7 C 0 1 Y N N 13.260 8.794 -14.606 -2.556 1.795 -0.607 C7 19K 15 19K C8 C8 C 0 1 Y N N 12.403 9.670 -15.252 -1.232 2.172 -0.723 C8 19K 16 19K C9 C9 C 0 1 Y N N 11.176 10.004 -13.369 -0.580 0.078 -0.009 C9 19K 17 19K C10 C10 C 0 1 Y N N 9.582 10.512 -11.450 1.776 -0.358 0.283 C10 19K 18 19K C11 C11 C 0 1 Y N N 9.951 9.479 -10.599 2.078 0.944 0.660 C11 19K 19 19K C12 C12 C 0 1 Y N N 9.417 9.392 -9.328 3.388 1.380 0.646 C12 19K 20 19K C13 C13 C 0 1 Y N N 8.497 10.310 -8.852 4.403 0.517 0.254 C13 19K 21 19K C14 C14 C 0 1 N N N 6.650 9.733 -7.288 5.895 2.099 -0.673 C14 19K 22 19K C15 C15 C 0 1 N N N 8.448 11.271 -6.553 6.188 1.298 1.593 C15 19K 23 19K C16 C16 C 0 1 Y N N 8.082 11.388 -9.763 4.100 -0.785 -0.123 C16 19K 24 19K C17 C17 C 0 1 Y N N 8.663 11.464 -11.017 2.791 -1.222 -0.104 C17 19K 25 19K H1 H1 H 0 1 N N N 13.483 5.510 -8.700 -8.535 -0.631 -0.927 H1 19K 26 19K H1A H1A H 0 1 N N N 14.407 4.251 -9.588 -8.560 -0.981 0.818 H1A 19K 27 19K H1B H1B H 0 1 N N N 15.278 5.566 -8.728 -8.538 0.705 0.248 H1B 19K 28 19K HN3 HN3 H 0 1 N N N 9.679 11.294 -13.318 0.245 -1.722 0.522 HN3 19K 29 19K H4 H4 H 0 1 N N N 16.873 6.528 -13.362 -3.443 -2.869 -0.123 H4 19K 30 19K H4A H4A H 0 1 N N N 15.569 6.863 -14.551 -2.771 -1.835 1.160 H4A 19K 31 19K H4B H4B H 0 1 N N N 16.318 8.215 -13.635 -4.141 -2.915 1.513 H4B 19K 32 19K H7 H7 H 0 1 N N N 14.091 8.320 -15.106 -3.350 2.486 -0.847 H7 19K 33 19K H8 H8 H 0 1 N N N 12.578 9.864 -16.300 -0.975 3.167 -1.057 H8 19K 34 19K H11 H11 H 0 1 N N N 10.661 8.737 -10.933 1.289 1.615 0.965 H11 19K 35 19K H12 H12 H 0 1 N N N 9.727 8.582 -8.685 3.623 2.393 0.939 H12 19K 36 19K H14 H14 H 0 1 N N N 6.429 8.888 -7.956 6.948 2.378 -0.719 H14 19K 37 19K H14A H14A H 0 0 N N N 6.457 9.437 -6.246 5.549 1.821 -1.668 H14A 19K 38 19K H14B H14B H 0 0 N N N 6.008 10.586 -7.552 5.311 2.944 -0.308 H14B 19K 39 19K H15 H15 H 0 1 N N N 9.509 11.522 -6.698 5.560 2.091 2.001 H15 19K 40 19K H15A H15A H 0 0 N N N 7.827 12.143 -6.808 6.121 0.417 2.230 H15A 19K 41 19K H15B H15B H 0 0 N N N 8.277 10.993 -5.502 7.223 1.639 1.552 H15B 19K 42 19K H17 H17 H 0 1 N N N 8.398 12.279 -11.674 2.556 -2.236 -0.394 H17 19K 43 19K O2 O2 O -1 1 N N N 6.626 12.284 -8.183 6.338 -1.320 -0.554 O2 19K 44 # 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 19K S C2 SING Y N 1 19K C1 H1 SING N N 2 19K C1 H1A SING N N 3 19K C1 H1B SING N N 4 19K N1 C2 DOUB Y N 5 19K O1 N5 DOUB N N 6 19K C2 C1 SING N N 7 19K N2 C9 DOUB Y N 8 19K C3 N1 SING Y N 9 19K C3 C5 DOUB Y N 10 19K N3 C10 SING N N 11 19K N3 HN3 SING N N 12 19K C4 C3 SING N N 13 19K C4 H4 SING N N 14 19K C4 H4A SING N N 15 19K C4 H4B SING N N 16 19K N4 C14 SING N N 17 19K N4 C15 SING N N 18 19K C5 S SING Y N 19 19K C6 C5 SING N N 20 19K C6 N6 DOUB Y N 21 19K C7 C6 SING Y N 22 19K C7 H7 SING N N 23 19K C8 N2 SING Y N 24 19K C8 C7 DOUB Y N 25 19K C8 H8 SING N N 26 19K C9 N3 SING N N 27 19K C9 N6 SING Y N 28 19K C10 C17 DOUB Y N 29 19K C10 C11 SING Y N 30 19K C11 C12 DOUB Y N 31 19K C11 H11 SING N N 32 19K C12 C13 SING Y N 33 19K C12 H12 SING N N 34 19K C13 N4 SING N N 35 19K C14 H14 SING N N 36 19K C14 H14A SING N N 37 19K C14 H14B SING N N 38 19K C15 H15 SING N N 39 19K C15 H15A SING N N 40 19K C15 H15B SING N N 41 19K C16 N5 SING N N 42 19K C16 C13 DOUB Y N 43 19K C17 C16 SING Y N 44 19K C17 H17 SING N N 45 19K N5 O2 SING N N 46 # 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 19K SMILES ACDLabs 12.01 "[O-][N+](=O)c1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3" 19K InChI InChI 1.03 "InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)" 19K InChIKey InChI 1.03 MYHBMTAGTIOCHM-UHFFFAOYSA-N 19K SMILES_CANONICAL CACTVS 3.370 "CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1[N+]([O-])=O" 19K SMILES CACTVS 3.370 "CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1[N+]([O-])=O" 19K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)[N+](=O)[O-])N(C)C" 19K SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)[N+](=O)[O-])N(C)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 19K "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine" 19K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethyl-2-nitro-benzene-1,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 19K "Create component" 2011-08-16 RCSB #