data_2RO # _chem_comp.id 2RO _chem_comp.name "5-[2-(4-tert-butylphenyl)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 "C17 H20 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 316.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RO _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 3W22 _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 2RO OAD OAD O 0 1 N N N 7.121 18.270 14.423 1.240 2.177 0.258 OAD 2RO 1 2RO CAP CAP C 0 1 N N N 6.391 17.266 14.532 2.447 2.084 0.173 CAP 2RO 2 2RO OAG OAG O 0 1 N N N 5.146 17.401 14.657 3.207 3.196 0.126 OAG 2RO 3 2RO CAS CAS C 0 1 N N N 6.897 15.923 14.508 3.086 0.748 0.128 CAS 2RO 4 2RO NAN NAN N 0 1 N N N 6.353 15.063 15.499 4.442 0.632 -0.092 NAN 2RO 5 2RO CAU CAU C 0 1 N N N 6.710 13.707 15.575 5.040 -0.570 -0.136 CAU 2RO 6 2RO OAE OAE O 0 1 N N N 6.264 12.953 16.451 6.238 -0.629 -0.332 OAE 2RO 7 2RO NAO NAO N 0 1 N N N 7.588 13.218 14.629 4.348 -1.711 0.031 NAO 2RO 8 2RO CAV CAV C 0 1 N N N 8.084 14.019 13.560 3.017 -1.677 0.250 CAV 2RO 9 2RO OAF OAF O 0 1 N N N 8.815 13.440 12.725 2.388 -2.708 0.402 OAF 2RO 10 2RO CAT CAT C 0 1 N N N 7.723 15.404 13.492 2.342 -0.375 0.309 CAT 2RO 11 2RO CAM CAM C 0 1 N N N 8.173 16.248 12.499 0.857 -0.285 0.552 CAM 2RO 12 2RO CAL CAL C 0 1 N N N 7.718 15.700 11.111 0.116 -0.360 -0.784 CAL 2RO 13 2RO CAQ CAQ C 0 1 Y N N 6.383 16.205 10.962 -1.368 -0.271 -0.541 CAQ 2RO 14 2RO CAH CAH C 0 1 Y N N 5.325 15.477 11.492 -1.993 0.962 -0.528 CAH 2RO 15 2RO CAJ CAJ C 0 1 Y N N 3.995 15.924 11.402 -3.355 1.044 -0.304 CAJ 2RO 16 2RO CAR CAR C 0 1 Y N N 3.647 17.137 10.759 -4.092 -0.106 -0.094 CAR 2RO 17 2RO CAW CAW C 0 1 N N N 2.215 17.505 10.781 -5.576 -0.017 0.150 CAW 2RO 18 2RO CAB CAB C 0 1 N N N 1.278 16.337 10.301 -5.837 0.823 1.403 CAB 2RO 19 2RO CAC CAC C 0 1 N N N 1.799 17.797 12.275 -6.252 0.640 -1.054 CAC 2RO 20 2RO CAA CAA C 0 1 N N N 1.904 18.794 9.938 -6.146 -1.422 0.351 CAA 2RO 21 2RO CAK CAK C 0 1 Y N N 4.733 17.873 10.258 -3.467 -1.339 -0.108 CAK 2RO 22 2RO CAI CAI C 0 1 Y N N 6.056 17.407 10.364 -2.106 -1.422 -0.337 CAI 2RO 23 2RO H1 H1 H 0 1 N N N 4.925 18.325 14.650 2.745 4.045 0.162 H1 2RO 24 2RO H2 H2 H 0 1 N N N 5.699 15.433 16.159 4.974 1.433 -0.217 H2 2RO 25 2RO H3 H3 H 0 1 N N N 7.887 12.266 14.696 4.808 -2.564 -0.007 H3 2RO 26 2RO H4 H4 H 0 1 N N N 9.271 16.301 12.531 0.543 -1.112 1.189 H4 2RO 27 2RO H5 H5 H 0 1 N N N 7.753 17.253 12.653 0.626 0.660 1.043 H5 2RO 28 2RO H6 H6 H 0 1 N N N 7.724 14.600 11.103 0.431 0.467 -1.421 H6 2RO 29 2RO H7 H7 H 0 1 N N N 8.370 16.075 10.309 0.347 -1.306 -1.276 H7 2RO 30 2RO H8 H8 H 0 1 N N N 5.530 14.540 11.988 -1.418 1.861 -0.691 H8 2RO 31 2RO H9 H9 H 0 1 N N N 3.212 15.322 11.838 -3.843 2.008 -0.293 H9 2RO 32 2RO H10 H10 H 0 1 N N N 1.491 15.431 10.887 -5.431 1.824 1.259 H10 2RO 33 2RO H11 H11 H 0 1 N N N 0.227 16.628 10.444 -6.911 0.888 1.579 H11 2RO 34 2RO H12 H12 H 0 1 N N N 1.461 16.135 9.235 -5.355 0.355 2.261 H12 2RO 35 2RO H13 H13 H 0 1 N N N 2.005 16.911 12.893 -6.067 0.042 -1.946 H13 2RO 36 2RO H14 H14 H 0 1 N N N 2.377 18.652 12.656 -7.326 0.705 -0.878 H14 2RO 37 2RO H15 H15 H 0 1 N N N 0.725 18.032 12.317 -5.847 1.642 -1.197 H15 2RO 38 2RO H16 H16 H 0 1 N N N 2.556 19.615 10.269 -5.664 -1.890 1.210 H16 2RO 39 2RO H17 H17 H 0 1 N N N 2.086 18.588 8.873 -7.219 -1.358 0.528 H17 2RO 40 2RO H18 H18 H 0 1 N N N 0.852 19.081 10.082 -5.960 -2.021 -0.541 H18 2RO 41 2RO H19 H19 H 0 1 N N N 4.547 18.823 9.778 -4.043 -2.239 0.051 H19 2RO 42 2RO H20 H20 H 0 1 N N N 6.851 18.016 9.960 -1.618 -2.385 -0.349 H20 2RO 43 # 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 2RO CAA CAW SING N N 1 2RO CAK CAI DOUB Y N 2 2RO CAK CAR SING Y N 3 2RO CAB CAW SING N N 4 2RO CAI CAQ SING Y N 5 2RO CAR CAW SING N N 6 2RO CAR CAJ DOUB Y N 7 2RO CAW CAC SING N N 8 2RO CAQ CAL SING N N 9 2RO CAQ CAH DOUB Y N 10 2RO CAL CAM SING N N 11 2RO CAJ CAH SING Y N 12 2RO CAM CAT SING N N 13 2RO OAF CAV DOUB N N 14 2RO CAT CAV SING N N 15 2RO CAT CAS DOUB N N 16 2RO CAV NAO SING N N 17 2RO OAD CAP DOUB N N 18 2RO CAS CAP SING N N 19 2RO CAS NAN SING N N 20 2RO CAP OAG SING N N 21 2RO NAO CAU SING N N 22 2RO NAN CAU SING N N 23 2RO CAU OAE DOUB N N 24 2RO OAG H1 SING N N 25 2RO NAN H2 SING N N 26 2RO NAO H3 SING N N 27 2RO CAM H4 SING N N 28 2RO CAM H5 SING N N 29 2RO CAL H6 SING N N 30 2RO CAL H7 SING N N 31 2RO CAH H8 SING N N 32 2RO CAJ H9 SING N N 33 2RO CAB H10 SING N N 34 2RO CAB H11 SING N N 35 2RO CAB H12 SING N N 36 2RO CAC H13 SING N N 37 2RO CAC H14 SING N N 38 2RO CAC H15 SING N N 39 2RO CAA H16 SING N N 40 2RO CAA H17 SING N N 41 2RO CAA H18 SING N N 42 2RO CAK H19 SING N N 43 2RO CAI H20 SING N N 44 # 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 2RO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C(C)(C)C" 2RO InChI InChI 1.03 "InChI=1S/C17H20N2O4/c1-17(2,3)11-7-4-10(5-8-11)6-9-12-13(15(21)22)18-16(23)19-14(12)20/h4-5,7-8H,6,9H2,1-3H3,(H,21,22)(H2,18,19,20,23)" 2RO InChIKey InChI 1.03 SSILBIHZUGTHHN-UHFFFAOYSA-N 2RO SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1" 2RO SMILES CACTVS 3.370 "CC(C)(C)c1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1" 2RO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O" 2RO SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(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 2RO "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" 2RO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(4-tert-butylphenyl)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 2RO "Create component" 2012-11-27 PDBJ 2RO "Initial release" 2013-11-27 RCSB #