data_16X # _chem_comp.id 16X _chem_comp.name "4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 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 2010-01-29 _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 328.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16X _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 2X4F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 16X N7A N7A N 0 1 N N N 40.941 46.593 2.866 7.100 -0.414 -0.200 N7A 16X 1 16X C3A C3A C 0 1 Y N N 42.036 46.556 2.149 5.742 -0.163 -0.150 C3A 16X 2 16X N2A N2A N 0 1 Y N N 43.110 47.320 2.355 5.193 0.999 -0.346 N2A 16X 3 16X C1A C1A C 0 1 Y N N 44.119 47.121 1.482 3.884 1.064 -0.262 C1A 16X 4 16X C6A C6A C 0 1 N N N 45.351 47.753 1.423 3.115 2.343 -0.467 C6A 16X 5 16X S4A S4A S 0 1 Y N N 42.278 45.556 0.869 4.543 -1.339 0.171 S4A 16X 6 16X C5A C5A C 0 1 Y N N 43.772 46.133 0.553 3.286 -0.113 0.022 C5A 16X 7 16X C4 C4 C 0 1 Y N N 44.510 45.630 -0.489 1.837 -0.335 0.176 C4 16X 8 16X N3 N3 N 0 1 Y N N 43.911 44.744 -1.290 0.978 0.676 0.034 N3 16X 9 16X C5 C5 C 0 1 Y N N 45.821 46.008 -0.709 1.338 -1.613 0.467 C5 16X 10 16X C6 C6 C 0 1 Y N N 46.470 45.427 -1.779 -0.027 -1.770 0.601 C6 16X 11 16X N1 N1 N 0 1 Y N N 45.840 44.554 -2.541 -0.820 -0.719 0.452 N1 16X 12 16X C2 C2 C 0 1 Y N N 44.570 44.204 -2.315 -0.324 0.477 0.172 C2 16X 13 16X N7 N7 N 0 1 N N N 44.014 43.310 -3.128 -1.189 1.548 0.019 N7 16X 14 16X C1B C1B C 0 1 Y N N 42.724 43.006 -3.222 -2.572 1.339 0.045 C1B 16X 15 16X C6B C6B C 0 1 Y N N 42.210 42.637 -4.462 -3.412 2.308 0.578 C6B 16X 16 16X C2B C2B C 0 1 Y N N 41.875 43.023 -2.128 -3.106 0.164 -0.466 C2B 16X 17 16X C3B C3B C 0 1 Y N N 40.531 42.688 -2.274 -4.478 -0.040 -0.438 C3B 16X 18 16X N7B N7B N 0 1 Y N N 39.734 42.697 -1.205 -5.021 -1.220 -0.951 N7B 16X 19 16X O8B O8B O 0 1 Y N N 38.861 42.022 -0.401 -5.112 -2.249 0.085 O8B 16X 20 16X O9B O9B O 0 1 Y N N 39.252 43.347 -0.092 -6.313 -1.515 -0.333 O9B 16X 21 16X C4B C4B C 0 1 Y N N 40.030 42.330 -3.521 -5.313 0.932 0.102 C4B 16X 22 16X C5B C5B C 0 1 Y N N 40.867 42.309 -4.627 -4.778 2.102 0.605 C5B 16X 23 16X H7A1 H7A1 H 0 0 N N N 41.178 46.602 3.837 7.720 0.307 -0.394 H7A1 16X 24 16X H7A2 H7A2 H 0 0 N N N 40.423 47.419 2.641 7.434 -1.311 -0.039 H7A2 16X 25 16X H6A1 H6A1 H 0 0 N N N 45.628 47.920 0.372 2.855 2.447 -1.520 H6A1 16X 26 16X H6A2 H6A2 H 0 0 N N N 45.292 48.719 1.945 2.204 2.319 0.131 H6A2 16X 27 16X H6A3 H6A3 H 0 0 N N N 46.111 47.121 1.906 3.729 3.190 -0.159 H6A3 16X 28 16X H5 H5 H 0 1 N N N 46.315 46.726 -0.072 2.006 -2.453 0.583 H5 16X 29 16X H6 H6 H 0 1 N N N 47.496 45.688 -1.993 -0.444 -2.741 0.825 H6 16X 30 16X H7 H7 H 0 1 N N N 44.634 42.813 -3.734 -0.837 2.443 -0.107 H7 16X 31 16X H6B H6B H 0 1 N N N 42.869 42.604 -5.317 -2.997 3.224 0.972 H6B 16X 32 16X H2B H2B H 0 1 N N N 42.257 43.298 -1.156 -2.455 -0.589 -0.885 H2B 16X 33 16X H5B H5B H 0 1 N N N 40.483 42.042 -5.601 -5.429 2.857 1.020 H5B 16X 34 16X H4B H4B H 0 1 N N N 38.988 42.068 -3.628 -6.381 0.774 0.124 H4B 16X 35 # 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 16X N7A C3A SING N N 1 16X C3A N2A DOUB Y N 2 16X C3A S4A SING Y N 3 16X N2A C1A SING Y N 4 16X C1A C6A SING N N 5 16X C1A C5A DOUB Y N 6 16X S4A C5A SING Y N 7 16X C5A C4 SING Y N 8 16X C4 N3 DOUB Y N 9 16X C4 C5 SING Y N 10 16X N3 C2 SING Y N 11 16X C5 C6 DOUB Y N 12 16X C6 N1 SING Y N 13 16X N1 C2 DOUB Y N 14 16X C2 N7 SING N N 15 16X N7 C1B SING N N 16 16X C1B C6B SING Y N 17 16X C1B C2B DOUB Y N 18 16X C6B C5B DOUB Y N 19 16X C2B C3B SING Y N 20 16X C3B N7B SING Y N 21 16X C3B C4B DOUB Y N 22 16X N7B O8B SING Y N 23 16X N7B O9B SING Y N 24 16X O8B O9B SING Y N 25 16X C4B C5B SING Y N 26 16X N7A H7A1 SING N N 27 16X N7A H7A2 SING N N 28 16X C6A H6A1 SING N N 29 16X C6A H6A2 SING N N 30 16X C6A H6A3 SING N N 31 16X C5 H5 SING N N 32 16X C6 H6 SING N N 33 16X N7 H7 SING N N 34 16X C6B H6B SING N N 35 16X C2B H2B SING N N 36 16X C5B H5B SING N N 37 16X C4B H4B 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 16X SMILES ACDLabs 10.04 "n2c(c1sc(nc1C)N)ccnc2Nc4cccc(N3OO3)c4" 16X SMILES_CANONICAL CACTVS 3.352 "Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)n4oo4)n2" 16X SMILES CACTVS 3.352 "Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)n4oo4)n2" 16X SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)n4oo4" 16X SMILES "OpenEye OEToolkits" 1.6.1 "Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)n4oo4" 16X InChI InChI 1.03 "InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20-21-22-20/h2-7H,1H3,(H2,15,17)(H,16,18,19)" 16X InChIKey InChI 1.03 ZESXKVDYAMYFKD-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 16X "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine" 16X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[3-(1,2,3-dioxaziridin-3-yl)phenyl]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 16X "Create component" 2010-01-29 EBI 16X "Modify aromatic_flag" 2011-06-04 RCSB 16X "Modify descriptor" 2011-06-04 RCSB #