data_0CK # _chem_comp.id 0CK _chem_comp.name "4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-08 _chem_comp.pdbx_modified_date 2012-01-06 _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 337.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0CK _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 3UYT _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 0CK C7 C7 C 0 1 Y N N -6.056 -6.812 -9.961 -0.411 0.426 0.029 C7 0CK 1 0CK N2 N2 N 0 1 Y N N -4.791 -7.124 -9.464 -1.635 1.057 -0.030 N2 0CK 2 0CK C8 C8 C 0 1 Y N N -5.041 -7.929 -8.380 -1.402 2.385 -0.060 C8 0CK 3 0CK N3 N3 N 0 1 Y N N -6.336 -8.212 -8.091 -0.117 2.605 -0.024 N3 0CK 4 0CK C9 C9 C 0 1 Y N N -7.040 -7.544 -9.066 0.540 1.433 0.031 C9 0CK 5 0CK C10 C10 C 0 1 Y N N -7.541 -5.078 -11.261 -0.985 -1.859 0.857 C10 0CK 6 0CK C11 C11 C 0 1 Y N N -7.729 -4.202 -12.368 -0.717 -3.214 0.872 C11 0CK 7 0CK N4 N4 N 0 1 Y N N -6.750 -4.097 -13.350 0.298 -3.683 0.162 N4 0CK 8 0CK C12 C12 C 0 1 Y N N -5.583 -4.857 -13.239 1.059 -2.874 -0.561 C12 0CK 9 0CK N5 N5 N 0 1 Y N N -5.346 -5.724 -12.190 0.840 -1.569 -0.606 N5 0CK 10 0CK C13 C13 C 0 1 Y N N -6.321 -5.872 -11.148 -0.164 -1.026 0.084 C13 0CK 11 0CK N1 N1 N 0 1 N N N -4.628 -4.740 -14.198 2.109 -3.407 -1.288 N1 0CK 12 0CK C14 C14 C 0 1 N N N -2.330 -6.535 -8.956 -3.727 0.781 1.206 C14 0CK 13 0CK C15 C15 C 0 1 N N N -3.448 -6.830 -9.955 -2.947 0.405 -0.054 C15 0CK 14 0CK C16 C16 C 0 1 N N N -2.937 -7.746 -11.069 -3.722 0.865 -1.291 C16 0CK 15 0CK C17 C17 C 0 1 N N N -1.633 -7.274 -11.720 -5.091 0.184 -1.316 C17 0CK 16 0CK C18 C18 C 0 1 N N N -0.536 -6.939 -10.684 -5.872 0.560 -0.056 C18 0CK 17 0CK C19 C19 C 0 1 N N N -1.058 -5.999 -9.596 -5.097 0.100 1.181 C19 0CK 18 0CK C1 C1 C 0 1 Y N N -10.581 -8.144 -10.686 3.927 0.041 0.874 C1 0CK 19 0CK C2 C2 C 0 1 Y N N -11.437 -7.964 -9.521 4.756 0.913 0.187 C2 0CK 20 0CK C3 C3 C 0 1 Y N N -10.893 -7.646 -8.193 4.215 1.954 -0.551 C3 0CK 21 0CK C4 C4 C 0 1 Y N N -9.440 -7.495 -8.020 2.848 2.126 -0.605 C4 0CK 22 0CK C5 C5 C 0 1 Y N N -8.550 -7.666 -9.174 2.009 1.251 0.085 C5 0CK 23 0CK C6 C6 C 0 1 Y N N -9.140 -7.990 -10.491 2.558 0.206 0.827 C6 0CK 24 0CK F1 F1 F 0 1 N N N -12.791 -8.078 -9.698 6.096 0.749 0.237 F1 0CK 25 0CK H1 H1 H 0 1 N N N -4.235 -8.323 -7.779 -2.164 3.149 -0.107 H1 0CK 26 0CK H2 H2 H 0 1 N N N -8.305 -5.155 -10.501 -1.809 -1.452 1.423 H2 0CK 27 0CK H3 H3 H 0 1 N N N -8.634 -3.618 -12.445 -1.330 -3.884 1.457 H3 0CK 28 0CK H4 H4 H 0 1 N N N -4.927 -4.080 -14.888 2.281 -4.361 -1.264 H4 0CK 29 0CK H5 H5 H 0 1 N N N -3.775 -4.424 -13.782 2.674 -2.825 -1.821 H5 0CK 30 0CK H6 H6 H 0 1 N N N -2.697 -5.789 -8.236 -3.175 0.454 2.087 H6 0CK 31 0CK H7 H7 H 0 1 N N N -2.085 -7.467 -8.425 -3.860 1.863 1.242 H7 0CK 32 0CK H8 H8 H 0 1 N N N -3.572 -5.867 -10.471 -2.814 -0.677 -0.090 H8 0CK 33 0CK H9 H9 H 0 1 N N N -3.710 -7.805 -11.849 -3.854 1.946 -1.255 H9 0CK 34 0CK H10 H10 H 0 1 N N N -2.768 -8.746 -10.643 -3.165 0.596 -2.189 H10 0CK 35 0CK H11 H11 H 0 1 N N N -1.261 -8.071 -12.381 -5.644 0.511 -2.197 H11 0CK 36 0CK H12 H12 H 0 1 N N N -1.843 -6.373 -12.314 -4.959 -0.898 -1.352 H12 0CK 37 0CK H13 H13 H 0 1 N N N -0.191 -7.872 -10.214 -6.004 1.642 -0.020 H13 0CK 38 0CK H14 H14 H 0 1 N N N 0.307 -6.455 -11.200 -6.848 0.075 -0.074 H14 0CK 39 0CK H15 H15 H 0 1 N N N -0.287 -5.889 -8.819 -4.965 -0.981 1.145 H15 0CK 40 0CK H16 H16 H 0 1 N N N -1.270 -5.017 -10.044 -5.653 0.369 2.079 H16 0CK 41 0CK H17 H17 H 0 1 N N N -10.994 -8.382 -11.655 4.353 -0.771 1.445 H17 0CK 42 0CK H18 H18 H 0 1 N N N -11.556 -7.524 -7.349 4.866 2.631 -1.084 H18 0CK 43 0CK H19 H19 H 0 1 N N N -9.030 -7.260 -7.049 2.427 2.938 -1.180 H19 0CK 44 0CK H20 H20 H 0 1 N N N -8.483 -8.117 -11.339 1.913 -0.474 1.363 H20 0CK 45 # 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 0CK N1 C12 SING N N 1 0CK N4 C12 DOUB Y N 2 0CK N4 C11 SING Y N 3 0CK C12 N5 SING Y N 4 0CK C11 C10 DOUB Y N 5 0CK N5 C13 DOUB Y N 6 0CK C17 C16 SING N N 7 0CK C17 C18 SING N N 8 0CK C10 C13 SING Y N 9 0CK C13 C7 SING N N 10 0CK C16 C15 SING N N 11 0CK C1 C6 DOUB Y N 12 0CK C1 C2 SING Y N 13 0CK C18 C19 SING N N 14 0CK C6 C5 SING Y N 15 0CK C7 N2 SING Y N 16 0CK C7 C9 DOUB Y N 17 0CK C15 N2 SING N N 18 0CK C15 C14 SING N N 19 0CK F1 C2 SING N N 20 0CK C19 C14 SING N N 21 0CK C2 C3 DOUB Y N 22 0CK N2 C8 SING Y N 23 0CK C5 C9 SING N N 24 0CK C5 C4 DOUB Y N 25 0CK C9 N3 SING Y N 26 0CK C8 N3 DOUB Y N 27 0CK C3 C4 SING Y N 28 0CK C8 H1 SING N N 29 0CK C10 H2 SING N N 30 0CK C11 H3 SING N N 31 0CK N1 H4 SING N N 32 0CK N1 H5 SING N N 33 0CK C14 H6 SING N N 34 0CK C14 H7 SING N N 35 0CK C15 H8 SING N N 36 0CK C16 H9 SING N N 37 0CK C16 H10 SING N N 38 0CK C17 H11 SING N N 39 0CK C17 H12 SING N N 40 0CK C18 H13 SING N N 41 0CK C18 H14 SING N N 42 0CK C19 H15 SING N N 43 0CK C19 H16 SING N N 44 0CK C1 H17 SING N N 45 0CK C3 H18 SING N N 46 0CK C4 H19 SING N N 47 0CK C6 H20 SING N N 48 # 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 0CK SMILES ACDLabs 12.01 "Fc4ccc(c1ncn(c1c2nc(ncc2)N)C3CCCCC3)cc4" 0CK InChI InChI 1.03 "InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)" 0CK InChIKey InChI 1.03 WUDBUIUHVNECTM-UHFFFAOYSA-N 0CK SMILES_CANONICAL CACTVS 3.370 "Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCCCC4" 0CK SMILES CACTVS 3.370 "Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCCCC4" 0CK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc(n4)N)F" 0CK SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc(n4)N)F" # 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 0CK "SYSTEMATIC NAME" ACDLabs 12.01 "4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine" 0CK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]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 0CK "Create component" 2011-12-08 RCSB #