data_ROD # _chem_comp.id ROD _chem_comp.name "2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F3 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-03 _chem_comp.pdbx_modified_date 2013-11-29 _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 328.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROD _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 3W2N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ROD OAA OAA O 0 1 N N N -3.910 -14.830 14.230 3.202 3.144 -0.105 OAA ROD 1 ROD CAP CAP C 0 1 N N N -5.145 -14.695 14.037 2.235 2.210 -0.183 CAP ROD 2 ROD OAD OAD O 0 1 N N N -5.887 -15.683 13.976 1.075 2.547 -0.308 OAD ROD 3 ROD CAS CAS C 0 1 N N N -5.722 -13.386 13.914 2.586 0.772 -0.118 CAS ROD 4 ROD NAN NAN N 0 1 N N N -5.336 -12.528 14.985 3.879 0.384 0.161 NAN ROD 5 ROD CAU CAU C 0 1 N N N -5.732 -11.184 14.991 4.218 -0.915 0.224 CAU ROD 6 ROD OAB OAB O 0 1 N N N -5.369 -10.428 15.892 5.369 -1.215 0.473 OAB ROD 7 ROD NAO NAO N 0 1 N N N -6.540 -10.768 13.964 3.316 -1.892 0.020 NAO ROD 8 ROD CAV CAV C 0 1 N N N -6.903 -11.570 12.904 2.031 -1.589 -0.257 CAV ROD 9 ROD OAC OAC O 0 1 N N N -7.582 -10.996 12.078 1.214 -2.470 -0.442 OAC ROD 10 ROD CAT CAT C 0 1 N N N -6.477 -12.940 12.828 1.636 -0.176 -0.327 CAT ROD 11 ROD CAM CAM C 0 1 N N N -6.783 -13.868 11.680 0.213 0.212 -0.634 CAM ROD 12 ROD CAL CAL C 0 1 N N N -5.951 -13.316 10.482 -0.583 0.305 0.669 CAL ROD 13 ROD CAQ CAQ C 0 1 Y N N -5.979 -14.251 9.310 -1.959 0.848 0.381 CAQ ROD 14 ROD CAJ CAJ C 0 1 Y N N -7.083 -14.164 8.483 -2.183 2.212 0.413 CAJ ROD 15 ROD CAH CAH C 0 1 Y N N -7.265 -14.974 7.350 -3.445 2.711 0.149 CAH ROD 16 ROD CAI CAI C 0 1 Y N N -6.339 -16.018 7.178 -4.482 1.846 -0.147 CAI ROD 17 ROD CAK CAK C 0 1 Y N N -5.229 -16.151 7.976 -4.257 0.482 -0.180 CAK ROD 18 ROD CAR CAR C 0 1 Y N N -5.012 -15.310 9.071 -2.994 -0.016 0.079 CAR ROD 19 ROD CAW CAW C 0 1 N N N -3.839 -15.548 9.904 -2.749 -1.503 0.044 CAW ROD 20 ROD FAF FAF F 0 1 N N N -2.983 -14.569 9.790 -2.203 -1.914 1.264 FAF ROD 21 ROD FAG FAG F 0 1 N N N -4.160 -15.670 11.191 -3.959 -2.170 -0.175 FAG ROD 22 ROD FAE FAE F 0 1 N N N -3.171 -16.651 9.548 -1.857 -1.804 -0.991 FAE ROD 23 ROD H1 H1 H 0 1 N N N -3.700 -15.753 14.309 2.924 4.069 -0.152 H1 ROD 24 ROD H2 H2 H 0 1 N N N -6.885 -9.830 13.986 3.592 -2.820 0.073 H2 ROD 25 ROD H4 H4 H 0 1 N N N -7.857 -13.851 11.445 0.200 1.179 -1.137 H4 ROD 26 ROD H5 H5 H 0 1 N N N -6.477 -14.896 11.922 -0.238 -0.540 -1.282 H5 ROD 27 ROD H6 H6 H 0 1 N N N -4.908 -13.180 10.805 -0.670 -0.687 1.113 H6 ROD 28 ROD H7 H7 H 0 1 N N N -6.369 -12.346 10.174 -0.068 0.969 1.363 H7 ROD 29 ROD H8 H8 H 0 1 N N N -7.845 -13.436 8.720 -1.373 2.887 0.645 H8 ROD 30 ROD H9 H9 H 0 1 N N N -8.070 -14.805 6.651 -3.621 3.776 0.174 H9 ROD 31 ROD H10 H10 H 0 1 N N N -6.506 -16.740 6.392 -5.468 2.236 -0.353 H10 ROD 32 ROD H11 H11 H 0 1 N N N -4.508 -16.923 7.752 -5.068 -0.193 -0.411 H11 ROD 33 ROD H12 H12 H 0 1 N N N -4.780 -12.887 15.735 4.557 1.060 0.314 H12 ROD 34 # 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 ROD CAI CAH DOUB Y N 1 ROD CAI CAK SING Y N 2 ROD CAH CAJ SING Y N 3 ROD CAK CAR DOUB Y N 4 ROD CAJ CAQ DOUB Y N 5 ROD CAR CAQ SING Y N 6 ROD CAR CAW SING N N 7 ROD CAQ CAL SING N N 8 ROD FAE CAW SING N N 9 ROD FAF CAW SING N N 10 ROD CAW FAG SING N N 11 ROD CAL CAM SING N N 12 ROD CAM CAT SING N N 13 ROD OAC CAV DOUB N N 14 ROD CAT CAV SING N N 15 ROD CAT CAS DOUB N N 16 ROD CAV NAO SING N N 17 ROD CAS CAP SING N N 18 ROD CAS NAN SING N N 19 ROD NAO CAU SING N N 20 ROD OAD CAP DOUB N N 21 ROD CAP OAA SING N N 22 ROD NAN CAU SING N N 23 ROD CAU OAB DOUB N N 24 ROD OAA H1 SING N N 25 ROD NAO H2 SING N N 26 ROD CAM H4 SING N N 27 ROD CAM H5 SING N N 28 ROD CAL H6 SING N N 29 ROD CAL H7 SING N N 30 ROD CAJ H8 SING N N 31 ROD CAH H9 SING N N 32 ROD CAI H10 SING N N 33 ROD CAK H11 SING N N 34 ROD NAN H12 SING N N 35 # 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 ROD SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2C(F)(F)F" ROD InChI InChI 1.03 "InChI=1S/C14H11F3N2O4/c15-14(16,17)9-4-2-1-3-7(9)5-6-8-10(12(21)22)18-13(23)19-11(8)20/h1-4H,5-6H2,(H,21,22)(H2,18,19,20,23)" ROD InChIKey InChI 1.03 AWIYFELWZKLJAG-UHFFFAOYSA-N ROD SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2ccccc2C(F)(F)F)C(=O)NC(=O)N1" ROD SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2ccccc2C(F)(F)F)C(=O)NC(=O)N1" ROD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)C(F)(F)F" ROD SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)C(F)(F)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 ROD "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" ROD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,4-bis(oxidanylidene)-5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-6-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ROD "Create component" 2012-12-03 PDBJ ROD "Initial release" 2013-12-04 RCSB #