data_ZRO # _chem_comp.id ZRO _chem_comp.name "2,6-dioxo-5-{2-[4-(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 ZRO _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 3W2M _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 ZRO OAA OAA O 0 1 N N N -5.989 -15.763 14.126 1.448 2.177 0.254 OAA ZRO 1 ZRO CAP CAP C 0 1 N N N -5.196 -14.797 14.129 2.656 2.084 0.173 CAP ZRO 2 ZRO OAD OAD O 0 1 N N N -3.947 -14.847 14.253 3.416 3.196 0.128 OAD ZRO 3 ZRO CAS CAS C 0 1 N N N -5.809 -13.457 14.060 3.295 0.748 0.129 CAS ZRO 4 ZRO NAN NAN N 0 1 N N N -5.411 -12.607 15.096 4.652 0.632 -0.087 NAN ZRO 5 ZRO CAU CAU C 0 1 N N N -5.786 -11.272 15.139 5.249 -0.570 -0.130 CAU ZRO 6 ZRO OAB OAB O 0 1 N N N -5.385 -10.490 16.051 6.448 -0.629 -0.322 OAB ZRO 7 ZRO NAO NAO N 0 1 N N N -6.579 -10.819 14.163 4.557 -1.711 0.035 NAO ZRO 8 ZRO CAV CAV C 0 1 N N N -7.063 -11.645 13.123 3.226 -1.677 0.251 CAV ZRO 9 ZRO OAC OAC O 0 1 N N N -7.796 -11.082 12.282 2.596 -2.708 0.401 OAC ZRO 10 ZRO CAT CAT C 0 1 N N N -6.565 -12.949 13.065 2.550 -0.375 0.308 CAT ZRO 11 ZRO CAM CAM C 0 1 N N N -6.960 -13.793 11.862 1.065 -0.285 0.547 CAM ZRO 12 ZRO CAL CAL C 0 1 N N N -6.077 -13.369 10.626 0.328 -0.360 -0.792 CAL ZRO 13 ZRO CAQ CAQ C 0 1 Y N N -6.002 -14.356 9.546 -1.158 -0.271 -0.553 CAQ ZRO 14 ZRO CAH CAH C 0 1 Y N N -4.958 -15.329 9.541 -1.783 0.962 -0.541 CAH ZRO 15 ZRO CAJ CAJ C 0 1 Y N N -4.944 -16.319 8.503 -3.145 1.044 -0.321 CAJ ZRO 16 ZRO CAR CAR C 0 1 Y N N -5.968 -16.398 7.540 -3.882 -0.106 -0.113 CAR ZRO 17 ZRO CAW CAW C 0 1 N N N -6.047 -17.509 6.532 -5.366 -0.016 0.132 CAW ZRO 18 ZRO FAF FAF F 0 1 N N N -6.841 -17.372 5.476 -5.883 1.099 -0.536 FAF ZRO 19 ZRO FAG FAG F 0 1 N N N -4.798 -18.049 6.233 -5.989 -1.175 -0.344 FAG ZRO 20 ZRO FAE FAE F 0 1 N N N -6.697 -18.668 7.275 -5.605 0.111 1.505 FAE ZRO 21 ZRO CAK CAK C 0 1 Y N N -7.032 -15.454 7.601 -3.257 -1.339 -0.125 CAK ZRO 22 ZRO CAI CAI C 0 1 Y N N -7.005 -14.467 8.589 -1.896 -1.422 -0.351 CAI ZRO 23 ZRO H1 H1 H 0 1 N N N -3.674 -15.752 14.348 2.954 4.045 0.163 H1 ZRO 24 ZRO H2 H2 H 0 1 N N N -6.841 -9.854 14.169 5.018 -2.564 -0.001 H2 ZRO 25 ZRO H4 H4 H 0 1 N N N -8.023 -13.630 11.630 0.749 -1.112 1.183 H4 ZRO 26 ZRO H5 H5 H 0 1 N N N -6.793 -14.857 12.087 0.832 0.660 1.037 H5 ZRO 27 ZRO H6 H6 H 0 1 N N N -5.055 -13.180 10.986 0.644 0.467 -1.428 H6 ZRO 28 ZRO H7 H7 H 0 1 N N N -6.496 -12.441 10.210 0.561 -1.305 -1.282 H7 ZRO 29 ZRO H8 H8 H 0 1 N N N -4.193 -15.320 10.304 -1.206 1.861 -0.703 H8 ZRO 30 ZRO H9 H9 H 0 1 N N N -4.126 -17.023 8.459 -3.633 2.008 -0.312 H9 ZRO 31 ZRO H10 H10 H 0 1 N N N -7.847 -15.500 6.894 -3.833 -2.238 0.037 H10 ZRO 32 ZRO H11 H11 H 0 1 N N N -7.810 -13.748 8.611 -1.407 -2.385 -0.361 H11 ZRO 33 ZRO H12 H12 H 0 1 N N N -4.838 -12.973 15.829 5.184 1.433 -0.211 H12 ZRO 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 ZRO FAF CAW SING N N 1 ZRO FAG CAW SING N N 2 ZRO CAW FAE SING N N 3 ZRO CAW CAR SING N N 4 ZRO CAR CAK DOUB Y N 5 ZRO CAR CAJ SING Y N 6 ZRO CAK CAI SING Y N 7 ZRO CAJ CAH DOUB Y N 8 ZRO CAI CAQ DOUB Y N 9 ZRO CAH CAQ SING Y N 10 ZRO CAQ CAL SING N N 11 ZRO CAL CAM SING N N 12 ZRO CAM CAT SING N N 13 ZRO OAC CAV DOUB N N 14 ZRO CAT CAV SING N N 15 ZRO CAT CAS DOUB N N 16 ZRO CAV NAO SING N N 17 ZRO CAS CAP SING N N 18 ZRO CAS NAN SING N N 19 ZRO OAA CAP DOUB N N 20 ZRO CAP OAD SING N N 21 ZRO NAO CAU SING N N 22 ZRO NAN CAU SING N N 23 ZRO CAU OAB DOUB N N 24 ZRO OAD H1 SING N N 25 ZRO NAO H2 SING N N 26 ZRO CAM H4 SING N N 27 ZRO CAM H5 SING N N 28 ZRO CAL H6 SING N N 29 ZRO CAL H7 SING N N 30 ZRO CAH H8 SING N N 31 ZRO CAJ H9 SING N N 32 ZRO CAK H10 SING N N 33 ZRO CAI H11 SING N N 34 ZRO 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 ZRO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C(F)(F)F" ZRO InChI InChI 1.03 "InChI=1S/C14H11F3N2O4/c15-14(16,17)8-4-1-7(2-5-8)3-6-9-10(12(21)22)18-13(23)19-11(9)20/h1-2,4-5H,3,6H2,(H,21,22)(H2,18,19,20,23)" ZRO InChIKey InChI 1.03 DDORHAWNAXTQBY-UHFFFAOYSA-N ZRO SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2ccc(cc2)C(F)(F)F)C(=O)NC(=O)N1" ZRO SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2ccc(cc2)C(F)(F)F)C(=O)NC(=O)N1" ZRO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)C(F)(F)F" ZRO SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCC2=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 ZRO "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dioxo-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" ZRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,4-bis(oxidanylidene)-5-[2-[4-(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 ZRO "Create component" 2012-12-03 PDBJ ZRO "Initial release" 2013-12-04 RCSB #