data_LRO # _chem_comp.id LRO _chem_comp.name "5-[2-(4-methylphenyl)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 "C14 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-27 _chem_comp.pdbx_modified_date 2013-11-22 _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 274.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LRO _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 3W1U _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 LRO OAB OAB O 0 1 N N N 5.028 17.295 14.551 -2.273 -3.196 0.111 OAB LRO 1 LRO CAN CAN C 0 1 N N N 6.244 17.203 14.528 -1.515 -2.086 0.179 CAN LRO 2 LRO OAE OAE O 0 1 N N N 6.951 18.207 14.492 -0.310 -2.179 0.289 OAE LRO 3 LRO CAQ CAQ C 0 1 N N N 6.778 15.850 14.534 -2.152 -0.748 0.120 CAQ LRO 4 LRO NAL NAL N 0 1 N N N 6.277 15.056 15.569 -3.503 -0.632 -0.128 NAL LRO 5 LRO CAS CAS C 0 1 N N N 6.685 13.672 15.630 -4.098 0.571 -0.185 CAS LRO 6 LRO OAC OAC O 0 1 N N N 6.235 12.934 16.504 -5.292 0.630 -0.407 OAC LRO 7 LRO NAM NAM N 0 1 N N N 7.581 13.185 14.654 -3.409 1.711 -0.004 NAM LRO 8 LRO CAT CAT C 0 1 N N N 8.081 14.005 13.614 -2.083 1.676 0.244 CAT LRO 9 LRO OAD OAD O 0 1 N N N 8.877 13.506 12.775 -1.457 2.706 0.409 OAD LRO 10 LRO CAR CAR C 0 1 N N N 7.672 15.379 13.581 -1.411 0.373 0.316 CAR LRO 11 LRO CAK CAK C 0 1 N N N 8.147 16.218 12.562 0.068 0.283 0.590 CAK LRO 12 LRO CAJ CAJ C 0 1 N N N 7.653 15.767 11.161 0.837 0.357 -0.730 CAJ LRO 13 LRO CAP CAP C 0 1 Y N N 6.249 16.012 10.987 2.317 0.266 -0.456 CAP LRO 14 LRO CAH CAH C 0 1 Y N N 5.363 14.907 11.146 2.940 -0.967 -0.429 CAH LRO 15 LRO CAF CAF C 0 1 Y N N 3.938 14.928 11.013 4.297 -1.050 -0.177 CAF LRO 16 LRO CAO CAO C 0 1 Y N N 3.354 16.152 10.697 5.030 0.100 0.048 CAO LRO 17 LRO CAA CAA C 0 1 N N N 1.882 16.151 10.600 6.509 0.009 0.323 CAA LRO 18 LRO CAG CAG C 0 1 Y N N 4.223 17.300 10.585 4.406 1.334 0.020 CAG LRO 19 LRO CAI CAI C 0 1 Y N N 5.659 17.259 10.700 3.051 1.417 -0.237 CAI LRO 20 LRO H1 H1 H 0 1 N N N 4.779 18.212 14.536 -1.813 -4.046 0.154 H1 LRO 21 LRO H2 H2 H 0 1 N N N 7.872 12.229 14.699 -3.868 2.564 -0.052 H2 LRO 22 LRO H4 H4 H 0 1 N N N 9.247 16.203 12.573 0.370 1.110 1.233 H4 LRO 23 LRO H5 H5 H 0 1 N N N 7.793 17.242 12.751 0.289 -0.662 1.086 H5 LRO 24 LRO H6 H6 H 0 1 N N N 7.844 14.690 11.046 0.536 -0.470 -1.373 H6 LRO 25 LRO H7 H7 H 0 1 N N N 8.209 16.322 10.391 0.617 1.302 -1.226 H7 LRO 26 LRO H8 H8 H 0 1 N N N 5.813 13.956 11.392 2.368 -1.866 -0.605 H8 LRO 27 LRO H9 H9 H 0 1 N N N 3.344 14.037 11.151 4.784 -2.014 -0.156 H9 LRO 28 LRO H10 H10 H 0 1 N N N 1.583 15.952 9.560 7.057 0.062 -0.617 H10 LRO 29 LRO H11 H11 H 0 1 N N N 1.472 15.368 11.255 6.810 0.836 0.966 H11 LRO 30 LRO H12 H12 H 0 1 N N N 1.493 17.132 10.912 6.729 -0.936 0.819 H12 LRO 31 LRO H13 H13 H 0 1 N N N 3.763 18.260 10.402 4.979 2.232 0.196 H13 LRO 32 LRO H14 H14 H 0 1 N N N 6.259 18.148 10.571 2.564 2.381 -0.259 H14 LRO 33 LRO H15 H15 H 0 1 N N N 5.652 15.437 16.250 -4.033 -1.433 -0.264 H15 LRO 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 LRO CAG CAO DOUB Y N 1 LRO CAG CAI SING Y N 2 LRO CAA CAO SING N N 3 LRO CAO CAF SING Y N 4 LRO CAI CAP DOUB Y N 5 LRO CAP CAH SING Y N 6 LRO CAP CAJ SING N N 7 LRO CAF CAH DOUB Y N 8 LRO CAJ CAK SING N N 9 LRO CAK CAR SING N N 10 LRO OAD CAT DOUB N N 11 LRO CAR CAT SING N N 12 LRO CAR CAQ DOUB N N 13 LRO CAT NAM SING N N 14 LRO OAE CAN DOUB N N 15 LRO CAN CAQ SING N N 16 LRO CAN OAB SING N N 17 LRO CAQ NAL SING N N 18 LRO NAM CAS SING N N 19 LRO NAL CAS SING N N 20 LRO CAS OAC DOUB N N 21 LRO OAB H1 SING N N 22 LRO NAM H2 SING N N 23 LRO CAK H4 SING N N 24 LRO CAK H5 SING N N 25 LRO CAJ H6 SING N N 26 LRO CAJ H7 SING N N 27 LRO CAH H8 SING N N 28 LRO CAF H9 SING N N 29 LRO CAA H10 SING N N 30 LRO CAA H11 SING N N 31 LRO CAA H12 SING N N 32 LRO CAG H13 SING N N 33 LRO CAI H14 SING N N 34 LRO NAL H15 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 LRO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C" LRO InChI InChI 1.03 "InChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)" LRO InChIKey InChI 1.03 BBNOPYKTLSUCSO-UHFFFAOYSA-N LRO SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1" LRO SMILES CACTVS 3.370 "Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1" LRO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O" LRO SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O" # 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 LRO "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" LRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(4-methylphenyl)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 LRO "Create component" 2012-11-27 PDBJ LRO "Initial release" 2013-11-27 RCSB #