data_QRO # _chem_comp.id QRO _chem_comp.name "5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 F2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-29 _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 296.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QRO _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 3W2J _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 QRO OAA OAA O 0 1 N N N -6.077 -15.792 14.200 0.551 2.080 0.310 OAA QRO 1 QRO CAN CAN C 0 1 N N N -5.255 -14.840 14.269 1.760 2.064 0.196 CAN QRO 2 QRO OAD OAD O 0 1 N N N -4.028 -14.839 14.394 2.446 3.222 0.140 OAD QRO 3 QRO CAR CAR C 0 1 N N N -5.889 -13.468 14.196 2.480 0.771 0.126 CAR QRO 4 QRO NAL NAL N 0 1 N N N -5.436 -12.574 15.208 3.835 0.743 -0.127 NAL QRO 5 QRO CAT CAT C 0 1 N N N -5.801 -11.260 15.181 4.506 -0.419 -0.195 CAT QRO 6 QRO OAB OAB O 0 1 N N N -5.431 -10.506 16.121 5.701 -0.400 -0.419 OAB QRO 7 QRO NAM NAM N 0 1 N N N -6.638 -10.828 14.216 3.892 -1.602 -0.020 NAM QRO 8 QRO CAU CAU C 0 1 N N N -7.135 -11.659 13.212 2.567 -1.654 0.231 CAU QRO 9 QRO OAC OAC O 0 1 N N N -7.831 -11.123 12.357 2.008 -2.723 0.389 OAC QRO 10 QRO CAS CAS C 0 1 N N N -6.678 -12.980 13.168 1.813 -0.397 0.315 CAS QRO 11 QRO CAK CAK C 0 1 N N N -7.047 -13.880 12.035 0.332 -0.403 0.594 CAK QRO 12 QRO CAJ CAJ C 0 1 N N N -6.389 -13.444 10.729 -0.435 -0.517 -0.725 CAJ QRO 13 QRO CAO CAO C 0 1 Y N N -5.061 -13.451 10.796 -1.916 -0.523 -0.446 CAO QRO 14 QRO CAI CAI C 0 1 Y N N -4.327 -12.274 10.981 -2.616 0.669 -0.409 CAI QRO 15 QRO CAQ CAQ C 0 1 Y N N -2.920 -12.310 11.105 -3.976 0.664 -0.153 CAQ QRO 16 QRO FAF FAF F 0 1 N N N -2.228 -11.203 11.372 -4.661 1.827 -0.117 FAF QRO 17 QRO CAP CAP C 0 1 Y N N -2.205 -13.452 11.033 -4.635 -0.537 0.065 CAP QRO 18 QRO FAE FAE F 0 1 N N N -0.791 -13.434 11.118 -5.963 -0.544 0.314 FAE QRO 19 QRO CAH CAH C 0 1 Y N N -2.891 -14.646 10.815 -3.931 -1.728 0.026 CAH QRO 20 QRO CAG CAG C 0 1 Y N N -4.297 -14.645 10.678 -2.574 -1.720 -0.234 CAG QRO 21 QRO H1 H1 H 0 1 N N N -3.713 -15.734 14.440 1.933 4.039 0.194 H1 QRO 22 QRO H2 H2 H 0 1 N N N -6.915 -9.867 14.220 4.404 -2.424 -0.076 H2 QRO 23 QRO H4 H4 H 0 1 N N N -8.139 -13.862 11.907 0.086 -1.252 1.232 H4 QRO 24 QRO H5 H5 H 0 1 N N N -6.723 -14.904 12.273 0.053 0.522 1.098 H5 QRO 25 QRO H6 H6 H 0 1 N N N -6.724 -12.424 10.490 -0.189 0.332 -1.363 H6 QRO 26 QRO H7 H7 H 0 1 N N N -6.705 -14.131 9.930 -0.156 -1.442 -1.229 H7 QRO 27 QRO H8 H8 H 0 1 N N N -4.842 -11.326 11.030 -2.102 1.603 -0.578 H8 QRO 28 QRO H9 H9 H 0 1 N N N -2.345 -15.576 10.751 -4.443 -2.663 0.196 H9 QRO 29 QRO H10 H10 H 0 1 N N N -4.806 -15.576 10.478 -2.026 -2.650 -0.268 H10 QRO 30 QRO H11 H11 H 0 1 N N N -4.847 -12.912 15.942 4.313 1.577 -0.259 H11 QRO 31 # 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 QRO CAG CAO DOUB Y N 1 QRO CAG CAH SING Y N 2 QRO CAJ CAO SING N N 3 QRO CAJ CAK SING N N 4 QRO CAO CAI SING Y N 5 QRO CAH CAP DOUB Y N 6 QRO CAI CAQ DOUB Y N 7 QRO CAP CAQ SING Y N 8 QRO CAP FAE SING N N 9 QRO CAQ FAF SING N N 10 QRO CAK CAS SING N N 11 QRO OAC CAU DOUB N N 12 QRO CAS CAU SING N N 13 QRO CAS CAR DOUB N N 14 QRO CAU NAM SING N N 15 QRO CAR CAN SING N N 16 QRO CAR NAL SING N N 17 QRO OAA CAN DOUB N N 18 QRO NAM CAT SING N N 19 QRO CAN OAD SING N N 20 QRO CAT NAL SING N N 21 QRO CAT OAB DOUB N N 22 QRO OAD H1 SING N N 23 QRO NAM H2 SING N N 24 QRO CAK H4 SING N N 25 QRO CAK H5 SING N N 26 QRO CAJ H6 SING N N 27 QRO CAJ H7 SING N N 28 QRO CAI H8 SING N N 29 QRO CAH H9 SING N N 30 QRO CAG H10 SING N N 31 QRO NAL H11 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 QRO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(F)c2" QRO InChI InChI 1.03 "InChI=1S/C13H10F2N2O4/c14-8-4-2-6(5-9(8)15)1-3-7-10(12(19)20)16-13(21)17-11(7)18/h2,4-5H,1,3H2,(H,19,20)(H2,16,17,18,21)" QRO InChIKey InChI 1.03 KTXYBNZQKHWXBC-UHFFFAOYSA-N QRO SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N1" QRO SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N1" QRO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F)F" QRO SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)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 QRO "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" QRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-[3,4-bis(fluoranyl)phenyl]ethyl]-2,4-bis(oxidanylidene)-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 QRO "Create component" 2012-11-29 PDBJ QRO "Initial release" 2013-12-04 RCSB #