data_20K # _chem_comp.id 20K _chem_comp.name "2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 Cl N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-13 _chem_comp.pdbx_modified_date 2013-05-03 _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 359.876 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 20K _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 3SU7 _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 20K S S S 0 1 Y N N -0.382 -7.321 25.236 5.485 -1.051 -0.349 S 20K 1 20K CL CL CL 0 0 N N N -6.225 -8.668 30.843 -5.472 1.959 -0.891 CL 20K 2 20K C1 C1 C 0 1 N N N 0.948 -8.927 23.344 8.012 0.208 0.059 C1 20K 3 20K N1 N1 N 0 1 Y N N 1.819 -6.725 24.054 5.802 1.285 0.408 N1 20K 4 20K C2 C2 C 0 1 Y N N 0.906 -7.652 24.118 6.506 0.254 0.074 C2 20K 5 20K N2 N2 N 0 1 Y N N -1.987 -3.455 28.199 0.079 -1.235 -0.411 N2 20K 6 20K C3 C3 C 0 1 Y N N 1.568 -5.670 24.916 4.496 1.162 0.368 C3 20K 7 20K N3 N3 N 0 1 N N N -3.234 -5.319 28.581 -0.603 0.893 0.277 N3 20K 8 20K C4 C4 C 0 1 N N N 2.579 -4.580 25.041 3.557 2.283 0.730 C4 20K 9 20K N4 N4 N 0 1 N N N -5.659 -10.450 28.449 -5.925 -0.757 0.232 N4 20K 10 20K C5 C5 C 0 1 Y N N 0.379 -5.807 25.638 4.066 -0.058 -0.027 C5 20K 11 20K N5 N5 N 0 1 Y N N -1.407 -5.530 27.153 1.666 0.367 0.108 N5 20K 12 20K C6 C6 C 0 1 Y N N -0.382 -4.920 26.538 2.658 -0.481 -0.166 C6 20K 13 20K C7 C7 C 0 1 Y N N -0.096 -3.573 26.714 2.344 -1.779 -0.586 C7 20K 14 20K C8 C8 C 0 1 Y N N -0.956 -2.890 27.554 1.012 -2.129 -0.700 C8 20K 15 20K C9 C9 C 0 1 Y N N -2.177 -4.756 27.957 0.404 -0.012 -0.015 C9 20K 16 20K C10 C10 C 0 1 Y N N -3.823 -6.593 28.481 -1.941 0.478 0.266 C10 20K 17 20K C11 C11 C 0 1 Y N N -3.530 -7.509 27.477 -2.286 -0.771 0.763 C11 20K 18 20K C12 C12 C 0 1 Y N N -4.104 -8.768 27.483 -3.605 -1.180 0.752 C12 20K 19 20K C13 C13 C 0 1 Y N N -4.972 -9.133 28.500 -4.587 -0.342 0.243 C13 20K 20 20K C14 C14 C 0 1 N N N -4.941 -11.469 27.631 -6.089 -1.980 -0.565 C14 20K 21 20K C15 C15 C 0 1 N N N -7.086 -10.330 28.032 -6.429 -0.946 1.598 C15 20K 22 20K C16 C16 C 0 1 Y N N -5.251 -8.219 29.490 -4.243 0.910 -0.255 C16 20K 23 20K C17 C17 C 0 1 Y N N -4.716 -6.950 29.482 -2.925 1.320 -0.238 C17 20K 24 20K H1 H1 H 0 1 N N N 0.078 -9.546 23.608 8.375 -0.120 1.033 H1 20K 25 20K H1A H1A H 0 1 N N N 0.925 -8.703 22.267 8.347 -0.491 -0.708 H1A 20K 26 20K H1B H1B H 0 1 N N N 1.872 -9.472 23.586 8.404 1.201 -0.159 H1B 20K 27 20K HN3 HN3 H 0 1 N N N -3.684 -4.716 29.240 -0.382 1.813 0.490 HN3 20K 28 20K H4 H4 H 0 1 N N N 3.433 -4.794 24.382 3.331 2.870 -0.160 H4 20K 29 20K H4A H4A H 0 1 N N N 2.123 -3.622 24.750 2.634 1.868 1.135 H4A 20K 30 20K H4B H4B H 0 1 N N N 2.926 -4.520 26.083 4.026 2.923 1.478 H4B 20K 31 20K H7 H7 H 0 1 N N N 0.740 -3.092 26.228 3.124 -2.490 -0.816 H7 20K 32 20K H8 H8 H 0 1 N N N -0.786 -1.833 27.700 0.734 -3.122 -1.022 H8 20K 33 20K H11 H11 H 0 1 N N N -2.848 -7.235 26.685 -1.521 -1.424 1.158 H11 20K 34 20K H12 H12 H 0 1 N N N -3.875 -9.468 26.693 -3.872 -2.153 1.138 H12 20K 35 20K H14 H14 H 0 1 N N N -3.894 -11.534 27.962 -5.480 -2.776 -0.138 H14 20K 36 20K H14A H14A H 0 0 N N N -5.426 -12.448 27.757 -7.137 -2.280 -0.557 H14A 20K 37 20K H14B H14B H 0 0 N N N -4.973 -11.177 26.571 -5.773 -1.791 -1.591 H14B 20K 38 20K H15 H15 H 0 1 N N N -7.587 -9.573 28.652 -6.359 -0.006 2.145 H15 20K 39 20K H15A H15A H 0 0 N N N -7.135 -10.029 26.975 -7.470 -1.268 1.560 H15A 20K 40 20K H15B H15B H 0 0 N N N -7.588 -11.300 28.161 -5.832 -1.705 2.104 H15B 20K 41 20K H17 H17 H 0 1 N N N -4.989 -6.239 30.248 -2.657 2.294 -0.621 H17 20K 42 # 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 20K C2 S SING Y N 1 20K S C5 SING Y N 2 20K C16 CL SING N N 3 20K C1 C2 SING N N 4 20K C1 H1 SING N N 5 20K C1 H1A SING N N 6 20K C1 H1B SING N N 7 20K N1 C2 DOUB Y N 8 20K N1 C3 SING Y N 9 20K C8 N2 DOUB Y N 10 20K C9 N2 SING Y N 11 20K C3 C4 SING N N 12 20K C3 C5 DOUB Y N 13 20K C9 N3 SING N N 14 20K C10 N3 SING N N 15 20K N3 HN3 SING N N 16 20K C4 H4 SING N N 17 20K C4 H4A SING N N 18 20K C4 H4B SING N N 19 20K C14 N4 SING N N 20 20K C15 N4 SING N N 21 20K N4 C13 SING N N 22 20K C5 C6 SING N N 23 20K C6 N5 SING Y N 24 20K N5 C9 DOUB Y N 25 20K C6 C7 DOUB Y N 26 20K C7 C8 SING Y N 27 20K C7 H7 SING N N 28 20K C8 H8 SING N N 29 20K C11 C10 DOUB Y N 30 20K C10 C17 SING Y N 31 20K C11 C12 SING Y N 32 20K C11 H11 SING N N 33 20K C12 C13 DOUB Y N 34 20K C12 H12 SING N N 35 20K C13 C16 SING Y N 36 20K C14 H14 SING N N 37 20K C14 H14A SING N N 38 20K C14 H14B SING N N 39 20K C15 H15 SING N N 40 20K C15 H15A SING N N 41 20K C15 H15B SING N N 42 20K C17 C16 DOUB Y N 43 20K C17 H17 SING N N 44 # 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 20K SMILES ACDLabs 12.01 "Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3" 20K InChI InChI 1.03 "InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)" 20K InChIKey InChI 1.03 FUDBRAFSKPGJJE-UHFFFAOYSA-N 20K SMILES_CANONICAL CACTVS 3.370 "CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl" 20K SMILES CACTVS 3.370 "CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl" 20K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C" 20K SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)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 20K "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine" 20K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-chloranyl-N4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethyl-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 20K "Create component" 2011-07-13 RCSB 20K "Initial release" 2013-05-08 RCSB #