data_3RO # _chem_comp.id 3RO _chem_comp.name "5-[2-(3-chlorophenyl)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 H11 Cl 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 294.690 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RO _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 3W23 _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 3RO OAA OAA O 0 1 N N N 4.868 17.268 14.487 -3.177 -2.990 0.214 OAA 3RO 1 3RO CAN CAN C 0 1 N N N 6.101 17.357 14.382 -2.229 -2.034 0.243 CAN 3RO 2 3RO OAD OAD O 0 1 N N N 6.910 18.272 14.414 -1.060 -2.342 0.352 OAD 3RO 3 3RO CAQ CAQ C 0 1 N N N 6.739 15.936 14.419 -2.614 -0.606 0.141 CAQ 3RO 4 3RO NAL NAL N 0 1 N N N 6.294 15.098 15.482 -3.923 -0.254 -0.107 NAL 3RO 5 3RO CAS CAS C 0 1 N N N 6.665 13.757 15.594 -4.291 1.034 -0.202 CAS 3RO 6 3RO OAB OAB O 0 1 N N N 6.221 13.006 16.478 -5.457 1.302 -0.422 OAB 3RO 7 3RO NAM NAM N 0 1 N N N 7.560 13.332 14.672 -3.405 2.036 -0.061 NAM 3RO 8 3RO CAT CAT C 0 1 N N N 8.099 14.103 13.622 -2.106 1.768 0.184 CAT 3RO 9 3RO OAC OAC O 0 1 N N N 8.907 13.564 12.841 -1.301 2.673 0.313 OAC 3RO 10 3RO CAR CAR C 0 1 N N N 7.659 15.454 13.544 -1.679 0.368 0.298 CAR 3RO 11 3RO CAK CAK C 0 1 N N N 8.171 16.213 12.442 -0.239 0.019 0.571 CAK 3RO 12 3RO CAJ CAJ C 0 1 N N N 7.499 15.836 11.004 0.519 -0.090 -0.754 CAJ 3RO 13 3RO CAP CAP C 0 1 Y N N 6.300 16.367 10.822 1.959 -0.438 -0.481 CAP 3RO 14 3RO CAI CAI C 0 1 Y N N 6.180 17.627 10.183 2.890 0.566 -0.291 CAI 3RO 15 3RO CAO CAO C 0 1 Y N N 4.860 18.093 10.074 4.212 0.246 -0.041 CAO 3RO 16 3RO CL1 CL1 CL 0 0 N N N 4.651 19.721 9.365 5.381 1.507 0.199 CL1 3RO 17 3RO CAG CAG C 0 1 Y N N 3.725 17.399 10.520 4.603 -1.080 0.020 CAG 3RO 18 3RO CAF CAF C 0 1 Y N N 3.862 16.146 11.070 3.672 -2.084 -0.170 CAF 3RO 19 3RO CAH CAH C 0 1 Y N N 5.163 15.604 11.191 2.349 -1.763 -0.415 CAH 3RO 20 3RO H1 H1 H 0 1 N N N 4.498 18.132 14.623 -2.878 -3.907 0.283 H1 3RO 21 3RO H2 H2 H 0 1 N N N 7.867 12.383 14.742 -3.702 2.956 -0.136 H2 3RO 22 3RO H4 H4 H 0 1 N N N 9.254 16.036 12.374 0.213 0.798 1.185 H4 3RO 23 3RO H5 H5 H 0 1 N N N 7.986 17.279 12.641 -0.190 -0.934 1.097 H5 3RO 24 3RO H6 H6 H 0 1 N N N 7.408 14.742 10.939 0.067 -0.868 -1.368 H6 3RO 25 3RO H7 H7 H 0 1 N N N 8.163 16.196 10.205 0.469 0.863 -1.280 H7 3RO 26 3RO H8 H8 H 0 1 N N N 7.030 18.180 9.812 2.584 1.601 -0.339 H8 3RO 27 3RO H9 H9 H 0 1 N N N 2.747 17.848 10.432 5.635 -1.331 0.215 H9 3RO 28 3RO H10 H10 H 0 1 N N N 2.998 15.590 11.401 3.977 -3.119 -0.123 H10 3RO 29 3RO H11 H11 H 0 1 N N N 5.292 14.600 11.568 1.621 -2.548 -0.559 H11 3RO 30 3RO H12 H12 H 0 1 N N N 5.690 15.487 16.178 -4.591 -0.950 -0.215 H12 3RO 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 3RO CL1 CAO SING N N 1 3RO CAO CAI DOUB Y N 2 3RO CAO CAG SING Y N 3 3RO CAI CAP SING Y N 4 3RO CAG CAF DOUB Y N 5 3RO CAP CAJ SING N N 6 3RO CAP CAH DOUB Y N 7 3RO CAJ CAK SING N N 8 3RO CAF CAH SING Y N 9 3RO CAK CAR SING N N 10 3RO OAC CAT DOUB N N 11 3RO CAR CAT SING N N 12 3RO CAR CAQ DOUB N N 13 3RO CAT NAM SING N N 14 3RO CAN OAD DOUB N N 15 3RO CAN CAQ SING N N 16 3RO CAN OAA SING N N 17 3RO CAQ NAL SING N N 18 3RO NAM CAS SING N N 19 3RO NAL CAS SING N N 20 3RO CAS OAB DOUB N N 21 3RO OAA H1 SING N N 22 3RO NAM H2 SING N N 23 3RO CAK H4 SING N N 24 3RO CAK H5 SING N N 25 3RO CAJ H6 SING N N 26 3RO CAJ H7 SING N N 27 3RO CAI H8 SING N N 28 3RO CAG H9 SING N N 29 3RO CAF H10 SING N N 30 3RO CAH H11 SING N N 31 3RO NAL H12 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 3RO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(Cl)c2" 3RO InChI InChI 1.03 "InChI=1S/C13H11ClN2O4/c14-8-3-1-2-7(6-8)4-5-9-10(12(18)19)15-13(20)16-11(9)17/h1-3,6H,4-5H2,(H,18,19)(H2,15,16,17,20)" 3RO InChIKey InChI 1.03 QORUWPNKQKIBAJ-UHFFFAOYSA-N 3RO SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1" 3RO SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1" 3RO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O" 3RO SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)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 3RO "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" 3RO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(3-chlorophenyl)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 3RO "Create component" 2012-11-27 PDBJ 3RO "Initial release" 2013-11-27 RCSB #