data_51E # _chem_comp.id 51E _chem_comp.name "3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H8 Cl F N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-09 _chem_comp.pdbx_modified_date 2015-08-07 _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 310.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 51E _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 5CGD _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 51E C01 C1 C 0 1 Y N N -24.014 17.911 44.231 1.936 0.953 0.070 C01 51E 1 51E C02 C2 C 0 1 Y N N -23.617 19.134 44.801 3.150 1.613 0.043 C02 51E 2 51E C03 C3 C 0 1 Y N N -22.643 19.157 45.811 4.330 0.897 -0.029 C03 51E 3 51E C04 C4 C 0 1 Y N N -22.063 17.951 46.251 4.300 -0.499 -0.075 C04 51E 4 51E C6 C5 C 0 1 Y N N -22.465 16.728 45.675 3.078 -1.168 -0.049 C6 51E 5 51E C7 C6 C 0 1 Y N N -23.451 16.689 44.660 1.894 -0.440 0.024 C7 51E 6 51E C8 C7 C 0 1 Y N N -23.871 15.412 44.047 0.589 -1.145 0.051 C8 51E 7 51E C9 C8 C 0 1 Y N N -24.222 15.320 42.701 -0.606 -0.426 0.013 C9 51E 8 51E C10 C9 C 0 1 Y N N -24.606 14.064 42.216 -1.805 -1.138 0.041 C10 51E 9 51E N11 N1 N 0 1 Y N N -24.621 12.994 43.033 -1.763 -2.469 0.103 N11 51E 10 51E C12 C10 C 0 1 Y N N -24.271 13.183 44.292 -0.614 -3.110 0.138 C12 51E 11 51E N13 N2 N 0 1 Y N N -23.898 14.329 44.839 0.540 -2.475 0.108 N13 51E 12 51E C19 C11 C 0 1 N N N -21.053 17.971 47.296 5.523 -1.240 -0.151 C19 51E 13 51E N20 N3 N 0 1 N N N -20.251 17.988 48.127 6.493 -1.829 -0.211 N20 51E 14 51E CL CL1 CL 0 0 N N N -24.333 20.607 44.256 3.193 3.347 0.101 CL 51E 15 51E C1 C12 C 0 1 Y N N -25.697 13.679 38.125 -5.478 0.910 -0.069 C1 51E 16 51E C2 C13 C 0 1 Y N N -25.492 12.498 38.860 -5.499 -0.478 -0.006 C2 51E 17 51E C3 C14 C 0 1 Y N N -25.131 12.583 40.213 -4.292 -1.155 0.031 C3 51E 18 51E C4 C15 C 0 1 Y N N -24.991 13.861 40.796 -3.105 -0.426 0.002 C4 51E 19 51E N1 N4 N 0 1 Y N N -25.186 14.994 40.080 -3.127 0.899 -0.059 N1 51E 20 51E C5 C16 C 0 1 Y N N -25.532 14.908 38.781 -4.259 1.570 -0.094 C5 51E 21 51E F1 F1 F 0 1 N N N -26.045 13.638 36.817 -6.634 1.609 -0.112 F1 51E 22 51E H1 H1 H 0 1 N N N -24.762 17.906 43.452 1.017 1.518 0.130 H1 51E 23 51E H2 H2 H 0 1 N N N -22.339 20.096 46.249 5.276 1.418 -0.050 H2 51E 24 51E H3 H3 H 0 1 N N N -22.014 15.807 46.013 3.049 -2.247 -0.085 H3 51E 25 51E H4 H4 H 0 1 N N N -24.199 16.186 42.056 -0.603 0.653 -0.037 H4 51E 26 51E H5 H5 H 0 1 N N N -24.291 12.318 44.938 -0.617 -4.188 0.188 H5 51E 27 51E H6 H6 H 0 1 N N N -25.611 11.534 38.387 -6.435 -1.016 0.015 H6 51E 28 51E H7 H7 H 0 1 N N N -24.964 11.690 40.796 -4.271 -2.234 0.081 H7 51E 29 51E H8 H8 H 0 1 N N N -25.688 15.820 38.223 -4.238 2.649 -0.144 H8 51E 30 # 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 51E F1 C1 SING N N 1 51E C1 C5 DOUB Y N 2 51E C1 C2 SING Y N 3 51E C5 N1 SING Y N 4 51E C2 C3 DOUB Y N 5 51E N1 C4 DOUB Y N 6 51E C3 C4 SING Y N 7 51E C4 C10 SING N N 8 51E C10 C9 DOUB Y N 9 51E C10 N11 SING Y N 10 51E C9 C8 SING Y N 11 51E N11 C12 DOUB Y N 12 51E C8 C7 SING N N 13 51E C8 N13 DOUB Y N 14 51E C01 C7 DOUB Y N 15 51E C01 C02 SING Y N 16 51E CL C02 SING N N 17 51E C12 N13 SING Y N 18 51E C7 C6 SING Y N 19 51E C02 C03 DOUB Y N 20 51E C6 C04 DOUB Y N 21 51E C03 C04 SING Y N 22 51E C04 C19 SING N N 23 51E C19 N20 TRIP N N 24 51E C01 H1 SING N N 25 51E C03 H2 SING N N 26 51E C6 H3 SING N N 27 51E C9 H4 SING N N 28 51E C12 H5 SING N N 29 51E C2 H6 SING N N 30 51E C3 H7 SING N N 31 51E C5 H8 SING N N 32 # 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 51E SMILES ACDLabs 12.01 "c1c(cc(cc1Cl)C#N)c2ncnc(c2)c3ccc(cn3)F" 51E InChI InChI 1.03 "InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H" 51E InChIKey InChI 1.03 FQAXDSVNYVVQSE-UHFFFAOYSA-N 51E SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N" 51E SMILES CACTVS 3.385 "Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N" 51E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N" 51E SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#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 51E "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile" 51E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-chloranyl-5-[6-(5-fluoranylpyridin-2-yl)pyrimidin-4-yl]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 51E "Create component" 2015-07-09 EBI 51E "Initial release" 2015-08-12 RCSB #