data_E75 # _chem_comp.id E75 _chem_comp.name "trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-06 _chem_comp.pdbx_modified_date 2012-08-17 _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 350.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E75 _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 4FUX _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 E75 O2 O2 O 0 1 N N N 22.534 10.000 11.194 7.266 -0.016 -0.342 O2 E75 1 E75 C10 C10 C 0 1 N N N 23.645 9.619 12.011 5.883 0.336 -0.410 C10 E75 2 E75 C9 C9 C 0 1 N N N 24.127 8.252 11.585 5.352 0.596 1.001 C9 E75 3 E75 C8 C8 C 0 1 N N N 23.093 7.174 11.903 3.871 0.973 0.928 C8 E75 4 E75 C11 C11 C 0 1 N N N 23.253 9.629 13.473 5.095 -0.811 -1.047 C11 E75 5 E75 C12 C12 C 0 1 N N N 23.436 8.258 14.127 3.614 -0.434 -1.121 C12 E75 6 E75 C7 C7 C 0 1 N N N 22.708 7.167 13.370 3.084 -0.174 0.290 C7 E75 7 E75 N4 N4 N 0 1 N N N 22.976 5.861 13.975 1.666 0.187 0.220 N4 E75 8 E75 C4 C4 C 0 1 Y N N 22.182 5.280 14.888 0.700 -0.804 0.184 C4 E75 9 E75 N2 N2 N 0 1 Y N N 21.123 5.994 15.284 -0.576 -0.460 0.115 N2 E75 10 E75 N3 N3 N 0 1 Y N N 22.404 3.993 15.192 1.078 -2.074 0.213 N3 E75 11 E75 C5 C5 C 0 1 Y N N 21.427 3.385 15.886 0.185 -3.052 0.179 C5 E75 12 E75 C6 C6 C 0 1 Y N N 20.263 4.005 16.300 -1.159 -2.739 0.112 C6 E75 13 E75 C3 C3 C 0 1 Y N N 20.167 5.348 15.963 -1.528 -1.390 0.077 C3 E75 14 E75 C2 C2 C 0 1 Y N N 18.985 6.208 16.237 -2.955 -1.002 0.001 C2 E75 15 E75 C13 C13 C 0 1 Y N N 18.509 7.228 15.476 -4.057 -1.812 -0.039 C13 E75 16 E75 C14 C14 C 0 1 N N N 18.944 7.861 14.207 -4.068 -3.318 -0.013 C14 E75 17 E75 O1 O1 O 0 1 Y N N 17.412 7.754 16.055 -5.122 -1.005 -0.105 O1 E75 18 E75 C1 C1 C 0 1 Y N N 18.084 6.156 17.356 -3.539 0.353 -0.044 C1 E75 19 E75 N1 N1 N 0 1 Y N N 17.149 7.055 17.262 -4.833 0.166 -0.111 N1 E75 20 E75 C15 C15 C 0 1 Y N N 18.104 5.260 18.527 -2.815 1.647 -0.022 C15 E75 21 E75 C20 C20 C 0 1 Y N N 16.965 4.551 18.895 -3.298 2.732 -0.752 C20 E75 22 E75 C19 C19 C 0 1 Y N N 17.011 3.651 19.946 -2.620 3.934 -0.727 C19 E75 23 E75 C18 C18 C 0 1 Y N N 18.188 3.441 20.629 -1.462 4.063 0.019 C18 E75 24 E75 C17 C17 C 0 1 Y N N 19.317 4.144 20.279 -0.978 2.990 0.745 C17 E75 25 E75 C16 C16 C 0 1 Y N N 19.279 5.056 19.239 -1.651 1.785 0.733 C16 E75 26 E75 H10 H10 H 0 1 N N N 22.227 10.859 11.458 7.826 0.666 0.052 H10 E75 27 E75 H9 H9 H 0 1 N N N 24.467 10.336 11.868 5.766 1.236 -1.014 H9 E75 28 E75 H8 H8 H 0 1 N N N 25.061 8.020 12.117 5.468 -0.304 1.605 H8 E75 29 E75 H7 H7 H 0 1 N N N 24.314 8.260 10.501 5.913 1.413 1.455 H7 E75 30 E75 H6 H6 H 0 1 N N N 22.191 7.359 11.301 3.493 1.158 1.933 H6 E75 31 E75 H5 H5 H 0 1 N N N 23.513 6.192 11.642 3.754 1.873 0.324 H5 E75 32 E75 H12 H12 H 0 1 N N N 23.879 10.361 14.003 5.473 -0.997 -2.053 H12 E75 33 E75 H11 H11 H 0 1 N N N 22.196 9.923 13.555 5.212 -1.711 -0.444 H11 E75 34 E75 H14 H14 H 0 1 N N N 23.045 8.299 15.154 3.498 0.466 -1.725 H14 E75 35 E75 H13 H13 H 0 1 N N N 24.509 8.017 14.153 3.054 -1.251 -1.575 H13 E75 36 E75 H4 H4 H 0 1 N N N 21.629 7.370 13.438 3.200 -1.074 0.894 H4 E75 37 E75 H3 H3 H 0 1 N N N 23.031 5.215 13.213 1.403 1.120 0.199 H3 E75 38 E75 H1 H1 H 0 1 N N N 21.560 2.343 16.137 0.504 -4.084 0.203 H1 E75 39 E75 H2 H2 H 0 1 N N N 19.488 3.485 16.844 -1.907 -3.517 0.083 H2 E75 40 E75 H16 H16 H 0 1 N N N 18.261 8.685 13.955 -5.097 -3.675 -0.058 H16 E75 41 E75 H15 H15 H 0 1 N N N 19.965 8.254 14.325 -3.514 -3.701 -0.871 H15 E75 42 E75 H17 H17 H 0 1 N N N 18.930 7.113 13.401 -3.601 -3.670 0.907 H17 E75 43 E75 H22 H22 H 0 1 N N N 16.040 4.703 18.358 -4.201 2.632 -1.335 H22 E75 44 E75 H21 H21 H 0 1 N N N 16.120 3.111 20.231 -2.994 4.775 -1.292 H21 E75 45 E75 H20 H20 H 0 1 N N N 18.224 2.726 21.438 -0.935 5.005 0.034 H20 E75 46 E75 H19 H19 H 0 1 N N N 20.238 3.983 20.819 -0.073 3.096 1.325 H19 E75 47 E75 H18 H18 H 0 1 N N N 20.168 5.612 18.980 -1.275 0.949 1.304 H18 E75 48 # 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 E75 O2 C10 SING N N 1 E75 C9 C8 SING N N 2 E75 C9 C10 SING N N 3 E75 C8 C7 SING N N 4 E75 C10 C11 SING N N 5 E75 C7 N4 SING N N 6 E75 C7 C12 SING N N 7 E75 C11 C12 SING N N 8 E75 N4 C4 SING N N 9 E75 C14 C13 SING N N 10 E75 C4 N3 DOUB Y N 11 E75 C4 N2 SING Y N 12 E75 N3 C5 SING Y N 13 E75 N2 C3 DOUB Y N 14 E75 C13 O1 SING Y N 15 E75 C13 C2 DOUB Y N 16 E75 C5 C6 DOUB Y N 17 E75 C3 C2 SING N N 18 E75 C3 C6 SING Y N 19 E75 O1 N1 SING Y N 20 E75 C2 C1 SING Y N 21 E75 N1 C1 DOUB Y N 22 E75 C1 C15 SING N N 23 E75 C15 C20 DOUB Y N 24 E75 C15 C16 SING Y N 25 E75 C20 C19 SING Y N 26 E75 C16 C17 DOUB Y N 27 E75 C19 C18 DOUB Y N 28 E75 C17 C18 SING Y N 29 E75 O2 H10 SING N N 30 E75 C10 H9 SING N N 31 E75 C9 H8 SING N N 32 E75 C9 H7 SING N N 33 E75 C8 H6 SING N N 34 E75 C8 H5 SING N N 35 E75 C11 H12 SING N N 36 E75 C11 H11 SING N N 37 E75 C12 H14 SING N N 38 E75 C12 H13 SING N N 39 E75 C7 H4 SING N N 40 E75 N4 H3 SING N N 41 E75 C5 H1 SING N N 42 E75 C6 H2 SING N N 43 E75 C14 H16 SING N N 44 E75 C14 H15 SING N N 45 E75 C14 H17 SING N N 46 E75 C20 H22 SING N N 47 E75 C19 H21 SING N N 48 E75 C18 H20 SING N N 49 E75 C17 H19 SING N N 50 E75 C16 H18 SING N N 51 # 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 E75 SMILES ACDLabs 12.01 "OC4CCC(Nc1nccc(n1)c3c(onc3c2ccccc2)C)CC4" E75 InChI InChI 1.03 "InChI=1S/C20H22N4O2/c1-13-18(19(24-26-13)14-5-3-2-4-6-14)17-11-12-21-20(23-17)22-15-7-9-16(25)10-8-15/h2-6,11-12,15-16,25H,7-10H2,1H3,(H,21,22,23)/t15-,16-" E75 InChIKey InChI 1.03 HOQWCELNTHTYAP-WKILWMFISA-N E75 SMILES_CANONICAL CACTVS 3.370 "Cc1onc(c2ccccc2)c1c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3" E75 SMILES CACTVS 3.370 "Cc1onc(c2ccccc2)c1c3ccnc(N[CH]4CC[CH](O)CC4)n3" E75 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2)c3ccnc(n3)NC4CCC(CC4)O" E75 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2)c3ccnc(n3)NC4CCC(CC4)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 E75 "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol" E75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E75 "Create component" 2012-07-06 RCSB #