data_YRO # _chem_comp.id YRO _chem_comp.name "5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-21 _chem_comp.pdbx_modified_date 2013-11-15 _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 240.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YRO _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 3W1Q _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 YRO OAD OAD O 0 1 N N N 28.769 17.483 -14.683 -1.321 -3.211 0.041 OAD YRO 1 YRO CAL CAL C 0 1 N N N 27.509 17.339 -14.732 -0.579 -2.093 0.160 CAL YRO 2 YRO OAG OAG O 0 1 N N N 26.800 18.341 -14.717 0.621 -2.175 0.321 OAG YRO 3 YRO CAN CAN C 0 1 N N N 27.004 15.997 -14.710 -1.229 -0.763 0.095 CAN YRO 4 YRO NAJ NAJ N 0 1 N N N 27.638 15.152 -15.665 -2.569 -0.657 -0.210 NAJ YRO 5 YRO CAO CAO C 0 1 N N N 27.303 13.798 -15.701 -3.175 0.540 -0.274 CAO YRO 6 YRO OAE OAE O 0 1 N N N 27.864 13.036 -16.490 -4.359 0.589 -0.546 OAE YRO 7 YRO NAK NAK N 0 1 N N N 26.398 13.337 -14.753 -2.509 1.684 -0.044 NAK YRO 8 YRO CAP CAP C 0 1 N N N 25.785 14.133 -13.750 -1.195 1.660 0.260 CAP YRO 9 YRO OAF OAF O 0 1 N N N 24.998 13.581 -12.935 -0.589 2.694 0.469 OAF YRO 10 YRO CAM CAM C 0 1 N N N 26.116 15.522 -13.726 -0.510 0.364 0.341 CAM YRO 11 YRO CAH CAH C 0 1 N N N 25.509 16.375 -12.756 0.955 0.285 0.684 CAH YRO 12 YRO CAI CAI C 0 1 N N N 25.938 16.096 -11.274 1.785 0.388 -0.598 CAI YRO 13 YRO CAQ CAQ C 0 1 N N N 27.437 16.136 -10.936 3.273 0.308 -0.250 CAQ YRO 14 YRO CAB CAB C 0 1 N N N 28.149 17.422 -11.256 3.640 1.459 0.689 CAB YRO 15 YRO CAC CAC C 0 1 N N N 27.596 16.010 -9.433 3.564 -1.026 0.440 CAC YRO 16 YRO CAA CAA C 0 1 N N N 28.111 14.928 -11.536 4.102 0.412 -1.532 CAA YRO 17 YRO H1 H1 H 0 1 N N N 28.981 18.408 -14.639 -0.852 -4.056 0.090 H1 YRO 18 YRO H2 H2 H 0 1 N N N 26.159 12.366 -14.779 -2.975 2.533 -0.098 H2 YRO 19 YRO H4 H4 H 0 1 N N N 25.776 17.414 -12.999 1.217 1.105 1.353 H4 YRO 20 YRO H5 H5 H 0 1 N N N 24.418 16.250 -12.826 1.163 -0.665 1.175 H5 YRO 21 YRO H6 H6 H 0 1 N N N 25.440 16.847 -10.643 1.523 -0.431 -1.267 H6 YRO 22 YRO H7 H7 H 0 1 N N N 25.570 15.093 -11.010 1.577 1.339 -1.089 H7 YRO 23 YRO H8 H8 H 0 1 N N N 27.613 18.264 -10.793 3.049 1.385 1.602 H8 YRO 24 YRO H9 H9 H 0 1 N N N 29.175 17.380 -10.862 4.700 1.402 0.936 H9 YRO 25 YRO H10 H10 H 0 1 N N N 28.180 17.562 -12.347 3.432 2.409 0.197 H10 YRO 26 YRO H11 H11 H 0 1 N N N 27.120 16.870 -8.940 3.303 -1.846 -0.229 H11 YRO 27 YRO H12 H12 H 0 1 N N N 27.118 15.080 -9.090 4.624 -1.083 0.687 H12 YRO 28 YRO H13 H13 H 0 1 N N N 28.666 15.988 -9.178 2.973 -1.099 1.353 H13 YRO 29 YRO H14 H14 H 0 1 N N N 29.185 14.950 -11.298 3.894 1.362 -2.023 H14 YRO 30 YRO H15 H15 H 0 1 N N N 27.662 14.014 -11.120 5.162 0.354 -1.284 H15 YRO 31 YRO H16 H16 H 0 1 N N N 27.978 14.938 -12.628 3.841 -0.408 -2.201 H16 YRO 32 YRO H17 H17 H 0 1 N N N 28.314 15.524 -16.301 -3.083 -1.462 -0.381 H17 YRO 33 # 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 YRO OAE CAO DOUB N N 1 YRO CAO NAJ SING N N 2 YRO CAO NAK SING N N 3 YRO NAJ CAN SING N N 4 YRO NAK CAP SING N N 5 YRO CAL OAG DOUB N N 6 YRO CAL CAN SING N N 7 YRO CAL OAD SING N N 8 YRO CAN CAM DOUB N N 9 YRO CAP CAM SING N N 10 YRO CAP OAF DOUB N N 11 YRO CAM CAH SING N N 12 YRO CAH CAI SING N N 13 YRO CAA CAQ SING N N 14 YRO CAI CAQ SING N N 15 YRO CAB CAQ SING N N 16 YRO CAQ CAC SING N N 17 YRO OAD H1 SING N N 18 YRO NAK H2 SING N N 19 YRO CAH H4 SING N N 20 YRO CAH H5 SING N N 21 YRO CAI H6 SING N N 22 YRO CAI H7 SING N N 23 YRO CAB H8 SING N N 24 YRO CAB H9 SING N N 25 YRO CAB H10 SING N N 26 YRO CAC H11 SING N N 27 YRO CAC H12 SING N N 28 YRO CAC H13 SING N N 29 YRO CAA H14 SING N N 30 YRO CAA H15 SING N N 31 YRO CAA H16 SING N N 32 YRO NAJ H17 SING N N 33 # 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 YRO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCC(C)(C)C" YRO InChI InChI 1.03 "InChI=1S/C11H16N2O4/c1-11(2,3)5-4-6-7(9(15)16)12-10(17)13-8(6)14/h4-5H2,1-3H3,(H,15,16)(H2,12,13,14,17)" YRO InChIKey InChI 1.03 HROWFJPIAGSCKL-UHFFFAOYSA-N YRO SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)CCC1=C(NC(=O)NC1=O)C(O)=O" YRO SMILES CACTVS 3.370 "CC(C)(C)CCC1=C(NC(=O)NC1=O)C(O)=O" YRO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CCC1=C(NC(=O)NC1=O)C(=O)O" YRO SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CCC1=C(NC(=O)NC1=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 YRO "SYSTEMATIC NAME" ACDLabs 12.01 "5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" YRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(3,3-dimethylbutyl)-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 YRO "Create component" 2012-11-21 PDBJ YRO "Initial release" 2013-11-20 RCSB #