data_4ES # _chem_comp.id 4ES _chem_comp.name "4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-11 _chem_comp.pdbx_modified_date 2016-03-04 _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 264.668 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ES _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 4YKW _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 4ES O2 O1 O -1 1 N N N 14.991 -4.822 1.181 5.001 -1.420 0.009 O2 4ES 1 4ES N4 N1 N 1 1 N N N 14.385 -5.579 1.930 4.393 -0.364 0.002 N4 4ES 2 4ES O1 O2 O 0 1 N N N 14.282 -5.389 3.132 5.004 0.690 -0.008 O1 4ES 3 4ES C9 C1 C 0 1 Y N N 13.712 -6.758 1.350 2.913 -0.362 0.000 C9 4ES 4 4ES C8 C2 C 0 1 Y N N 12.977 -7.579 2.182 2.222 -1.560 0.006 C8 4ES 5 4ES C7 C3 C 0 1 Y N N 12.353 -8.687 1.639 0.842 -1.565 0.004 C7 4ES 6 4ES C10 C4 C 0 1 Y N N 13.833 -7.006 -0.003 2.227 0.839 -0.001 C10 4ES 7 4ES C11 C5 C 0 1 Y N N 13.198 -8.119 -0.525 0.845 0.847 -0.002 C11 4ES 8 4ES CL CL1 CL 0 0 N N N 13.283 -8.377 -2.237 -0.016 2.355 -0.004 CL 4ES 9 4ES C6 C6 C 0 1 Y N N 12.450 -8.986 0.278 0.144 -0.359 -0.003 C6 4ES 10 4ES C4 C7 C 0 1 Y N N 11.742 -10.184 -0.242 -1.339 -0.357 -0.004 C4 4ES 11 4ES C3 C8 C 0 1 Y N N 10.374 -10.355 -0.096 -2.050 -1.561 -0.004 C3 4ES 12 4ES N1 N2 N 0 1 Y N N 12.515 -11.087 -0.878 -2.014 0.790 -0.001 N1 4ES 13 4ES C5 C9 C 0 1 Y N N 11.868 -12.168 -1.389 -3.337 0.794 0.003 C5 4ES 14 4ES N2 N3 N 0 1 N N N 12.614 -13.070 -2.036 -4.009 2.004 0.013 N2 4ES 15 4ES N3 N4 N 0 1 Y N N 10.540 -12.408 -1.290 -4.037 -0.332 0.003 N3 4ES 16 4ES C2 C10 C 0 1 Y N N 9.796 -11.502 -0.623 -3.432 -1.510 -0.006 C2 4ES 17 4ES C1 C11 C 0 1 N N N 8.354 -11.829 -0.416 -4.241 -2.781 -0.006 C1 4ES 18 4ES H8 H1 H 0 1 N N N 12.891 -7.360 3.236 2.764 -2.494 0.012 H8 4ES 19 4ES H7 H2 H 0 1 N N N 11.777 -9.336 2.282 0.304 -2.501 0.008 H7 4ES 20 4ES H9 H3 H 0 1 N N N 14.408 -6.348 -0.637 2.771 1.772 -0.001 H9 4ES 21 4ES H4 H4 H 0 1 N N N 9.774 -9.616 0.414 -1.532 -2.509 -0.004 H4 4ES 22 4ES H5 H5 H 0 1 N N N 12.031 -13.816 -2.358 -4.978 2.021 0.020 H5 4ES 23 4ES H6 H6 H 0 1 N N N 13.060 -12.634 -2.818 -3.509 2.836 0.013 H6 4ES 24 4ES H2 H7 H 0 1 N N N 8.131 -12.807 -0.867 -4.443 -3.083 -1.033 H2 4ES 25 4ES H1 H8 H 0 1 N N N 8.137 -11.865 0.662 -3.682 -3.568 0.501 H1 4ES 26 4ES H3 H9 H 0 1 N N N 7.731 -11.056 -0.890 -5.183 -2.612 0.515 H3 4ES 27 # 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 4ES CL C11 SING N N 1 4ES N2 C5 SING N N 2 4ES C5 N3 DOUB Y N 3 4ES C5 N1 SING Y N 4 4ES N3 C2 SING Y N 5 4ES N1 C4 DOUB Y N 6 4ES C2 C1 SING N N 7 4ES C2 C3 DOUB Y N 8 4ES C11 C10 DOUB Y N 9 4ES C11 C6 SING Y N 10 4ES C4 C3 SING Y N 11 4ES C4 C6 SING N N 12 4ES C10 C9 SING Y N 13 4ES C6 C7 DOUB Y N 14 4ES O2 N4 SING N N 15 4ES C9 N4 SING N N 16 4ES C9 C8 DOUB Y N 17 4ES C7 C8 SING Y N 18 4ES N4 O1 DOUB N N 19 4ES C8 H8 SING N N 20 4ES C7 H7 SING N N 21 4ES C10 H9 SING N N 22 4ES C3 H4 SING N N 23 4ES N2 H5 SING N N 24 4ES N2 H6 SING N N 25 4ES C1 H2 SING N N 26 4ES C1 H1 SING N N 27 4ES C1 H3 SING N N 28 # 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 4ES SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccc(c(c1)Cl)c2cc(nc(n2)N)C" 4ES InChI InChI 1.03 "InChI=1S/C11H9ClN4O2/c1-6-4-10(15-11(13)14-6)8-3-2-7(16(17)18)5-9(8)12/h2-5H,1H3,(H2,13,14,15)" 4ES InChIKey InChI 1.03 WXAXQCBBEHOVNK-UHFFFAOYSA-N 4ES SMILES_CANONICAL CACTVS 3.385 "Cc1cc(nc(N)n1)c2ccc(cc2Cl)[N+]([O-])=O" 4ES SMILES CACTVS 3.385 "Cc1cc(nc(N)n1)c2ccc(cc2Cl)[N+]([O-])=O" 4ES SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc(n1)N)c2ccc(cc2Cl)[N+](=O)[O-]" 4ES SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc(n1)N)c2ccc(cc2Cl)[N+](=O)[O-]" # 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 4ES "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine" 4ES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(2-chloranyl-4-nitro-phenyl)-6-methyl-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 4ES "Create component" 2015-03-11 RCSB 4ES "Initial release" 2016-03-09 RCSB #