data_O47 # _chem_comp.id O47 _chem_comp.name "3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F3 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 364.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O47 _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 3O0U _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 O47 C1 C1 C 0 1 Y N N -17.360 -0.158 -5.042 -1.840 1.752 -0.007 C1 O47 1 O47 C2 C2 C 0 1 Y N N -18.515 -0.813 -4.637 -2.811 0.784 0.156 C2 O47 2 O47 C3 C3 C 0 1 Y N N -19.628 -0.085 -4.276 -2.449 -0.562 0.246 C3 O47 3 O47 C4 C4 C 0 1 Y N N -19.618 1.295 -4.285 -1.105 -0.925 0.172 C4 O47 4 O47 C5 C5 C 0 1 Y N N -18.478 1.977 -4.692 -0.133 0.056 0.008 C5 O47 5 O47 C6 C6 C 0 1 Y N N -17.344 1.236 -5.072 -0.508 1.397 -0.081 C6 O47 6 O47 C7 C7 C 0 1 N N N -16.199 -1.029 -5.452 -2.237 3.202 -0.109 C7 O47 7 O47 F8 F8 F 0 1 N N N -16.610 -1.756 -6.457 -1.812 3.716 -1.339 F8 O47 8 O47 F9 F9 F 0 1 N N N -15.863 -1.856 -4.486 -3.628 3.313 -0.014 F9 O47 9 O47 F10 F10 F 0 1 N N N -15.131 -0.362 -5.826 -1.640 3.924 0.929 F10 O47 10 O47 N11 N11 N 0 1 Y N N -17.484 4.066 -5.434 1.665 -1.598 0.012 N11 O47 11 O47 C12 C12 C 0 1 Y N N -18.463 3.469 -4.723 1.298 -0.323 -0.072 C12 O47 12 O47 C13 C13 C 0 1 Y N N -19.399 4.275 -4.060 2.284 0.656 -0.237 C13 O47 13 O47 C14 C14 C 0 1 Y N N -19.303 5.659 -4.129 3.608 0.255 -0.307 C14 O47 14 O47 N15 N15 N 0 1 Y N N -18.315 6.201 -4.835 3.899 -1.032 -0.216 N15 O47 15 O47 C16 C16 C 0 1 Y N N -17.416 5.422 -5.472 2.944 -1.939 -0.060 C16 O47 16 O47 C17 C17 C 0 1 N N N -20.271 6.607 -3.446 4.704 1.273 -0.485 C17 O47 17 O47 C18 C18 C 0 1 N N N -19.587 7.253 -2.232 5.733 1.116 0.637 C18 O47 18 O47 C19 C19 C 0 1 N N N -20.486 8.290 -1.572 6.846 2.150 0.457 C19 O47 19 O47 C20 C20 C 0 1 N N N -20.859 -0.783 -3.838 -3.489 -1.599 0.421 C20 O47 20 O47 N21 N21 N 0 1 N N N -21.800 -1.015 -4.743 -3.382 -2.776 -0.228 N21 O47 21 O47 O22 O22 O 0 1 N N N -20.953 -1.096 -2.660 -4.439 -1.390 1.149 O22 O47 22 O47 C23 C23 C 0 1 N N N -23.031 -1.691 -4.376 -4.463 -3.761 -0.139 C23 O47 23 O47 C24 C24 C 0 1 N N N -21.642 -0.613 -6.134 -2.186 -3.070 -1.020 C24 O47 24 O47 C25 C25 C 0 1 N N N -16.323 6.059 -6.221 3.315 -3.368 0.037 C25 O47 25 O47 N26 N26 N 0 1 N N N -16.157 7.289 -6.259 2.399 -4.265 0.189 N26 O47 26 O47 H2 H2 H 0 1 N N N -18.541 -1.892 -4.605 -3.851 1.067 0.214 H2 O47 27 O47 H4 H4 H 0 1 N N N -20.495 1.844 -3.976 -0.820 -1.965 0.241 H4 O47 28 O47 H6 H6 H 0 1 N N N -16.451 1.753 -5.391 0.247 2.159 -0.208 H6 O47 29 O47 H13 H13 H 0 1 N N N -20.197 3.818 -3.494 2.018 1.701 -0.309 H13 O47 30 O47 H17 H17 H 0 1 N N N -20.577 7.391 -4.154 5.191 1.119 -1.448 H17 O47 31 O47 H17A H17A H 0 0 N N N -21.157 6.048 -3.112 4.278 2.276 -0.450 H17A O47 32 O47 H18 H18 H 0 1 N N N -19.353 6.468 -1.498 5.246 1.271 1.600 H18 O47 33 O47 H18A H18A H 0 0 N N N -18.663 7.747 -2.567 6.159 0.114 0.602 H18A O47 34 O47 H19 H19 H 0 1 N N N -19.966 8.731 -0.709 7.579 2.039 1.256 H19 O47 35 O47 H19A H19A H 0 0 N N N -20.727 9.081 -2.298 7.332 1.996 -0.507 H19A O47 36 O47 H19B H19B H 0 0 N N N -21.415 7.807 -1.233 6.420 3.153 0.492 H19B O47 37 O47 H23 H23 H 0 1 N N N -23.676 -1.786 -5.262 -5.177 -3.590 -0.945 H23 O47 38 O47 H23A H23A H 0 0 N N N -22.797 -2.692 -3.984 -4.048 -4.765 -0.229 H23A O47 39 O47 H23B H23B H 0 0 N N N -23.553 -1.107 -3.604 -4.968 -3.661 0.822 H23B O47 40 O47 H24 H24 H 0 1 N N N -22.537 -0.902 -6.704 -1.415 -3.488 -0.373 H24 O47 41 O47 H24A H24A H 0 0 N N N -21.510 0.478 -6.188 -2.435 -3.789 -1.801 H24A O47 42 O47 H24B H24B H 0 0 N N N -20.759 -1.111 -6.561 -1.818 -2.151 -1.477 H24B O47 43 O47 H25 H25 H 0 1 N N N -15.633 5.429 -6.763 4.353 -3.661 -0.020 H25 O47 44 O47 HN26 HN26 H 0 0 N N N -15.366 7.543 -6.815 2.643 -5.201 0.253 HN26 O47 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 O47 C7 C1 SING N N 1 O47 C6 C1 DOUB Y N 2 O47 C1 C2 SING Y N 3 O47 C2 C3 DOUB Y N 4 O47 C2 H2 SING N N 5 O47 C4 C3 SING Y N 6 O47 C3 C20 SING N N 7 O47 C5 C4 DOUB Y N 8 O47 C4 H4 SING N N 9 O47 C6 C5 SING Y N 10 O47 C12 C5 SING Y N 11 O47 C6 H6 SING N N 12 O47 F8 C7 SING N N 13 O47 F10 C7 SING N N 14 O47 C7 F9 SING N N 15 O47 C16 N11 DOUB Y N 16 O47 N11 C12 SING Y N 17 O47 C12 C13 DOUB Y N 18 O47 C14 C13 SING Y N 19 O47 C13 H13 SING N N 20 O47 N15 C14 DOUB Y N 21 O47 C14 C17 SING N N 22 O47 C16 N15 SING Y N 23 O47 C25 C16 SING N N 24 O47 C17 C18 SING N N 25 O47 C17 H17 SING N N 26 O47 C17 H17A SING N N 27 O47 C18 C19 SING N N 28 O47 C18 H18 SING N N 29 O47 C18 H18A SING N N 30 O47 C19 H19 SING N N 31 O47 C19 H19A SING N N 32 O47 C19 H19B SING N N 33 O47 N21 C20 SING N N 34 O47 C20 O22 DOUB N N 35 O47 C24 N21 SING N N 36 O47 N21 C23 SING N N 37 O47 C23 H23 SING N N 38 O47 C23 H23A SING N N 39 O47 C23 H23B SING N N 40 O47 C24 H24 SING N N 41 O47 C24 H24A SING N N 42 O47 C24 H24B SING N N 43 O47 N26 C25 DOUB N N 44 O47 C25 H25 SING N N 45 O47 N26 HN26 SING N N 46 # 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 O47 SMILES ACDLabs 12.01 "FC(F)(F)c2cc(C(=O)N(C)C)cc(c1nc(nc(c1)CCC)C=[N@H])c2" O47 SMILES_CANONICAL CACTVS 3.370 "CCCc1cc(nc(C=N)n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C" O47 SMILES CACTVS 3.370 "CCCc1cc(nc(C=N)n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C" O47 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C/c1nc(cc(n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C)CCC" O47 SMILES "OpenEye OEToolkits" 1.7.0 "CCCc1cc(nc(n1)C=N)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C" O47 InChI InChI 1.03 "InChI=1S/C18H19F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-10,22H,4-5H2,1-3H3/b22-10+" O47 InChIKey InChI 1.03 FLPAOFVJMBOQGB-LSHDLFTRSA-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 O47 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide" O47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[2-(iminomethyl)-6-propyl-pyrimidin-4-yl]-N,N-dimethyl-5-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O47 "Create component" 2010-07-21 RCSB O47 "Modify aromatic_flag" 2011-06-04 RCSB O47 "Modify descriptor" 2011-06-04 RCSB #