data_E31 # _chem_comp.id E31 _chem_comp.name "2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-29 _chem_comp.pdbx_modified_date 2018-08-17 _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 365.856 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E31 _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 6BOJ _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 E31 C C1 C 0 1 N N N -24.989 -14.447 7.772 4.040 -3.897 1.030 C E31 1 E31 N N1 N 0 1 Y N N -21.898 -14.650 7.836 2.266 -1.602 0.489 N E31 2 E31 O O1 O 0 1 N N N -15.695 -10.000 12.835 -3.724 2.059 1.381 O E31 3 E31 C12 C2 C 0 1 N N N -15.279 -11.101 12.483 -4.898 2.102 1.080 C12 E31 4 E31 N4 N2 N 0 1 N N N -14.535 -11.289 11.408 -5.680 3.090 1.556 N4 E31 5 E31 C11 C3 C 0 1 N N N -15.576 -12.364 13.280 -5.482 1.049 0.173 C11 E31 6 E31 C8 C4 C 0 1 Y N N -16.913 -12.938 12.891 -4.406 0.068 -0.215 C8 E31 7 E31 C9 C5 C 0 1 Y N N -16.970 -14.063 12.077 -3.640 0.292 -1.344 C9 E31 8 E31 C10 C6 C 0 1 Y N N -18.203 -14.641 11.702 -2.655 -0.609 -1.701 C10 E31 9 E31 C7 C7 C 0 1 Y N N -18.090 -12.405 13.372 -4.181 -1.055 0.560 C7 E31 10 E31 C6 C8 C 0 1 Y N N -19.328 -12.980 13.011 -3.196 -1.956 0.203 C6 E31 11 E31 C5 C9 C 0 1 Y N N -19.387 -14.128 12.191 -2.435 -1.734 -0.930 C5 E31 12 E31 C19 C10 C 0 1 N N N -20.740 -14.749 11.858 -1.361 -2.717 -1.320 C19 E31 13 E31 C4 C11 C 0 1 Y N N -21.175 -14.680 10.422 -0.060 -2.324 -0.668 C4 E31 14 E31 C20 C12 C 0 1 Y N N -22.369 -14.094 10.067 0.632 -3.232 0.121 C20 E31 15 E31 C2 C13 C 0 1 Y N N -22.741 -14.083 8.708 1.826 -2.830 0.702 C2 E31 16 E31 C1 C14 C 0 1 N N N -24.012 -13.414 8.289 2.612 -3.783 1.566 C1 E31 17 E31 N1 N3 N 0 1 Y N N -20.364 -15.295 9.550 0.435 -1.111 -0.840 N1 E31 18 E31 C3 C15 C 0 1 Y N N -20.750 -15.227 8.249 1.580 -0.758 -0.270 C3 E31 19 E31 C13 C16 C 0 1 Y N N -19.887 -15.854 7.265 2.105 0.612 -0.487 C13 E31 20 E31 C18 C17 C 0 1 Y N N -19.282 -17.053 7.582 3.305 1.002 0.103 C18 E31 21 E31 C17 C18 C 0 1 Y N N -18.477 -17.652 6.631 3.789 2.279 -0.102 C17 E31 22 E31 CL CL1 CL 0 0 N N N -17.736 -19.193 7.039 5.285 2.768 0.632 CL E31 23 E31 C14 C19 C 0 1 Y N N -19.730 -15.259 6.042 1.402 1.512 -1.286 C14 E31 24 E31 C15 C20 C 0 1 Y N N -18.915 -15.868 5.094 1.897 2.784 -1.489 C15 E31 25 E31 C16 C21 C 0 1 Y N N -18.304 -17.071 5.370 3.083 3.170 -0.892 C16 E31 26 E31 H1 H1 H 0 1 N N N -25.921 -13.950 7.466 4.608 -4.586 1.654 H1 E31 27 E31 H2 H2 H 0 1 N N N -24.550 -14.967 6.908 4.015 -4.271 0.006 H2 E31 28 E31 H3 H3 H 0 1 N N N -25.206 -15.176 8.567 4.514 -2.916 1.046 H3 E31 29 E31 H4 H4 H 0 1 N N N -14.282 -10.511 10.832 -5.304 3.768 2.139 H4 E31 30 E31 H5 H5 H 0 1 N N N -14.224 -12.209 11.170 -6.619 3.124 1.315 H5 E31 31 E31 H6 H6 H 0 1 N N N -14.792 -13.109 13.081 -6.282 0.523 0.695 H6 E31 32 E31 H7 H7 H 0 1 N N N -15.586 -12.120 14.353 -5.882 1.522 -0.723 H7 E31 33 E31 H8 H8 H 0 1 N N N -16.051 -14.505 11.723 -3.813 1.171 -1.947 H8 E31 34 E31 H9 H9 H 0 1 N N N -18.219 -15.487 11.031 -2.057 -0.433 -2.583 H9 E31 35 E31 H10 H10 H 0 1 N N N -18.065 -11.546 14.026 -4.777 -1.228 1.445 H10 E31 36 E31 H11 H11 H 0 1 N N N -20.245 -12.534 13.368 -3.021 -2.833 0.808 H11 E31 37 E31 H12 H12 H 0 1 N N N -21.501 -14.235 12.463 -1.645 -3.716 -0.990 H12 E31 38 E31 H13 H13 H 0 1 N N N -20.700 -15.810 12.144 -1.240 -2.712 -2.403 H13 E31 39 E31 H14 H14 H 0 1 N N N -23.009 -13.651 10.816 0.250 -4.229 0.279 H14 E31 40 E31 H15 H15 H 0 1 N N N -23.796 -12.685 7.494 2.137 -4.764 1.549 H15 E31 41 E31 H16 H16 H 0 1 N N N -24.453 -12.894 9.152 2.636 -3.408 2.589 H16 E31 42 E31 H17 H17 H 0 1 N N N -19.433 -17.512 8.548 3.856 0.307 0.720 H17 E31 43 E31 H18 H18 H 0 1 N N N -20.232 -14.330 5.817 0.471 1.214 -1.746 H18 E31 44 E31 H19 H19 H 0 1 N N N -18.760 -15.395 4.136 1.351 3.483 -2.105 H19 E31 45 E31 H20 H20 H 0 1 N N N -17.698 -17.560 4.622 3.467 4.167 -1.054 H20 E31 46 # 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 E31 C15 C16 DOUB Y N 1 E31 C15 C14 SING Y N 2 E31 C16 C17 SING Y N 3 E31 C14 C13 DOUB Y N 4 E31 C17 CL SING N N 5 E31 C17 C18 DOUB Y N 6 E31 C13 C18 SING Y N 7 E31 C13 C3 SING N N 8 E31 C C1 SING N N 9 E31 N C3 DOUB Y N 10 E31 N C2 SING Y N 11 E31 C3 N1 SING Y N 12 E31 C1 C2 SING N N 13 E31 C2 C20 DOUB Y N 14 E31 N1 C4 DOUB Y N 15 E31 C20 C4 SING Y N 16 E31 C4 C19 SING N N 17 E31 N4 C12 SING N N 18 E31 C10 C9 DOUB Y N 19 E31 C10 C5 SING Y N 20 E31 C19 C5 SING N N 21 E31 C9 C8 SING Y N 22 E31 C5 C6 DOUB Y N 23 E31 C12 O DOUB N N 24 E31 C12 C11 SING N N 25 E31 C8 C11 SING N N 26 E31 C8 C7 DOUB Y N 27 E31 C6 C7 SING Y N 28 E31 C H1 SING N N 29 E31 C H2 SING N N 30 E31 C H3 SING N N 31 E31 N4 H4 SING N N 32 E31 N4 H5 SING N N 33 E31 C11 H6 SING N N 34 E31 C11 H7 SING N N 35 E31 C9 H8 SING N N 36 E31 C10 H9 SING N N 37 E31 C7 H10 SING N N 38 E31 C6 H11 SING N N 39 E31 C19 H12 SING N N 40 E31 C19 H13 SING N N 41 E31 C20 H14 SING N N 42 E31 C1 H15 SING N N 43 E31 C1 H16 SING N N 44 E31 C18 H17 SING N N 45 E31 C14 H18 SING N N 46 E31 C15 H19 SING N N 47 E31 C16 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 E31 SMILES ACDLabs 12.01 "CCc2nc(nc(Cc1ccc(CC(=O)N)cc1)c2)c3cc(Cl)ccc3" E31 InChI InChI 1.03 "InChI=1S/C21H20ClN3O/c1-2-18-13-19(10-14-6-8-15(9-7-14)11-20(23)26)25-21(24-18)16-4-3-5-17(22)12-16/h3-9,12-13H,2,10-11H2,1H3,(H2,23,26)" E31 InChIKey InChI 1.03 FUJWOWGJBPZCTE-UHFFFAOYSA-N E31 SMILES_CANONICAL CACTVS 3.385 "CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3" E31 SMILES CACTVS 3.385 "CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3" E31 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cc(nc(n1)c2cccc(c2)Cl)Cc3ccc(cc3)CC(=O)N" E31 SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cc(nc(n1)c2cccc(c2)Cl)Cc3ccc(cc3)CC(=O)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 E31 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide" E31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-[[2-(3-chlorophenyl)-6-ethyl-pyrimidin-4-yl]methyl]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E31 "Create component" 2017-11-29 RCSB E31 "Initial release" 2018-08-22 RCSB #