data_MRO # _chem_comp.id MRO _chem_comp.name "2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 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 260.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MRO _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 3W1R _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 MRO OAA OAA O 0 1 N N N 6.902 18.250 14.555 -0.043 2.179 0.307 OAA MRO 1 MRO CAN CAN C 0 1 N N N 6.122 17.276 14.497 1.160 2.086 0.181 CAN MRO 2 MRO OAD OAD O 0 1 N N N 4.884 17.224 14.592 1.918 3.197 0.108 OAD MRO 3 MRO CAQ CAQ C 0 1 N N N 6.755 15.861 14.479 1.797 0.748 0.113 CAQ MRO 4 MRO NAL NAL N 0 1 N N N 6.266 15.052 15.564 3.144 0.632 -0.154 NAL MRO 5 MRO CAR CAR C 0 1 N N N 6.659 13.719 15.629 3.739 -0.570 -0.219 CAR MRO 6 MRO OAB OAB O 0 1 N N N 6.258 12.965 16.532 4.930 -0.629 -0.457 OAB MRO 7 MRO NAM NAM N 0 1 N N N 7.586 13.262 14.708 3.053 -1.711 -0.029 NAM MRO 8 MRO CAS CAS C 0 1 N N N 8.079 14.050 13.627 1.730 -1.676 0.237 CAS MRO 9 MRO OAC OAC O 0 1 N N N 8.871 13.582 12.819 1.107 -2.706 0.410 OAC MRO 10 MRO CAP CAP C 0 1 N N N 7.614 15.380 13.545 1.059 -0.373 0.319 CAP MRO 11 MRO CAK CAK C 0 1 N N N 8.063 16.215 12.490 -0.417 -0.283 0.614 CAK MRO 12 MRO CAJ CAJ C 0 1 N N N 7.427 15.718 11.120 -1.204 -0.357 -0.696 CAJ MRO 13 MRO CAO CAO C 0 1 Y N N 6.087 15.907 11.048 -2.679 -0.267 -0.401 CAO MRO 14 MRO CAH CAH C 0 1 Y N N 5.704 17.243 10.746 -3.408 -1.417 -0.161 CAH MRO 15 MRO CAF CAF C 0 1 Y N N 4.288 17.364 10.630 -4.761 -1.335 0.109 CAF MRO 16 MRO CAE CAE C 0 1 Y N N 3.340 16.340 10.809 -5.385 -0.102 0.139 CAE MRO 17 MRO CAG CAG C 0 1 Y N N 3.682 14.984 11.126 -4.657 1.048 -0.100 CAG MRO 18 MRO CAI CAI C 0 1 Y N N 5.119 14.826 11.217 -3.303 0.966 -0.366 CAI MRO 19 MRO H1 H1 H 0 1 N N N 4.540 18.099 14.730 1.458 4.046 0.160 H1 MRO 20 MRO H2 H2 H 0 1 N N N 7.929 12.328 14.806 3.511 -2.564 -0.083 H2 MRO 21 MRO H4 H4 H 0 1 N N N 9.160 16.167 12.425 -0.709 -1.110 1.261 H4 MRO 22 MRO H5 H5 H 0 1 N N N 7.752 17.252 12.685 -0.630 0.662 1.113 H5 MRO 23 MRO H6 H6 H 0 1 N N N 7.634 14.643 11.009 -0.911 0.469 -1.343 H6 MRO 24 MRO H7 H7 H 0 1 N N N 7.902 16.270 10.295 -0.990 -1.303 -1.195 H7 MRO 25 MRO H8 H8 H 0 1 N N N 6.397 18.062 10.621 -2.919 -2.380 -0.184 H8 MRO 26 MRO H9 H9 H 0 1 N N N 3.904 18.342 10.379 -5.330 -2.233 0.296 H9 MRO 27 MRO H10 H10 H 0 1 N N N 2.295 16.590 10.701 -6.443 -0.037 0.349 H10 MRO 28 MRO H11 H11 H 0 1 N N N 2.966 14.189 11.276 -5.145 2.011 -0.077 H11 MRO 29 MRO H12 H12 H 0 1 N N N 5.502 13.838 11.425 -2.733 1.865 -0.549 H12 MRO 30 MRO H13 H13 H 0 1 N N N 5.657 15.439 16.256 3.672 1.433 -0.297 H13 MRO 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 MRO CAF CAH DOUB Y N 1 MRO CAF CAE SING Y N 2 MRO CAH CAO SING Y N 3 MRO CAE CAG DOUB Y N 4 MRO CAO CAJ SING N N 5 MRO CAO CAI DOUB Y N 6 MRO CAJ CAK SING N N 7 MRO CAG CAI SING Y N 8 MRO CAK CAP SING N N 9 MRO OAC CAS DOUB N N 10 MRO CAP CAS SING N N 11 MRO CAP CAQ DOUB N N 12 MRO CAS NAM SING N N 13 MRO CAQ CAN SING N N 14 MRO CAQ NAL SING N N 15 MRO CAN OAA DOUB N N 16 MRO CAN OAD SING N N 17 MRO NAM CAR SING N N 18 MRO NAL CAR SING N N 19 MRO CAR OAB DOUB N N 20 MRO OAD H1 SING N N 21 MRO NAM H2 SING N N 22 MRO CAK H4 SING N N 23 MRO CAK H5 SING N N 24 MRO CAJ H6 SING N N 25 MRO CAJ H7 SING N N 26 MRO CAH H8 SING N N 27 MRO CAF H9 SING N N 28 MRO CAE H10 SING N N 29 MRO CAG H11 SING N N 30 MRO CAI H12 SING N N 31 MRO NAL H13 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 MRO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2" MRO InChI InChI 1.03 "InChI=1S/C13H12N2O4/c16-11-9(7-6-8-4-2-1-3-5-8)10(12(17)18)14-13(19)15-11/h1-5H,6-7H2,(H,17,18)(H2,14,15,16,19)" MRO InChIKey InChI 1.03 AKYNBWGDBBWTJA-UHFFFAOYSA-N MRO SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1" MRO SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1" MRO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O" MRO SMILES "OpenEye OEToolkits" 1.7.6 "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 MRO "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" MRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,4-bis(oxidanylidene)-5-(2-phenylethyl)-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 MRO "Create component" 2012-11-21 PDBJ MRO "Initial release" 2013-11-20 RCSB #