data_W7G # _chem_comp.id W7G _chem_comp.name "5-[2-(2-methoxyphenyl)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 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-12 _chem_comp.pdbx_modified_date 2014-02-28 _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 290.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7G _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 3W7G _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 W7G OAB OAB O 0 1 N N N -3.915 -14.755 14.324 -1.858 -3.155 0.171 OAB W7G 1 W7G CAO CAO C 0 1 N N N -5.141 -14.735 14.140 -1.239 -1.961 0.237 CAO W7G 2 W7G OAE OAE O 0 1 N N N -5.863 -15.765 14.120 -0.034 -1.908 0.375 OAE W7G 3 W7G CAR CAR C 0 1 N N N -5.761 -13.442 14.086 -2.030 -0.711 0.139 CAR W7G 4 W7G NAL NAL N 0 1 N N N -5.361 -12.612 15.134 -3.378 -0.761 -0.141 NAL W7G 5 W7G CAT CAT C 0 1 N N N -5.797 -11.324 15.199 -4.112 0.361 -0.233 CAT W7G 6 W7G OAC OAC O 0 1 N N N -5.392 -10.565 16.085 -5.299 0.273 -0.482 OAC W7G 7 W7G NAM NAM N 0 1 N N N -6.665 -10.855 14.236 -3.568 1.579 -0.058 NAM W7G 8 W7G CAU CAU C 0 1 N N N -7.142 -11.698 13.206 -2.254 1.707 0.220 CAU W7G 9 W7G OAD OAD O 0 1 N N N -7.945 -11.149 12.424 -1.759 2.807 0.379 OAD W7G 10 W7G CAS CAS C 0 1 N N N -6.632 -13.014 13.121 -1.432 0.495 0.330 CAS W7G 11 W7G CAK CAK C 0 1 N N N -6.991 -13.941 12.034 0.040 0.586 0.638 CAK W7G 12 W7G CAJ CAJ C 0 1 N N N -6.355 -13.397 10.757 0.825 0.742 -0.665 CAJ W7G 13 W7G CAP CAP C 0 1 Y N N -4.929 -13.552 10.835 2.297 0.833 -0.357 CAP W7G 14 W7G CAH CAH C 0 1 Y N N -4.263 -14.783 10.582 2.901 2.069 -0.226 CAH W7G 15 W7G CAF CAF C 0 1 Y N N -2.856 -14.896 10.709 4.252 2.154 0.056 CAF W7G 16 W7G CAG CAG C 0 1 Y N N -2.116 -13.778 11.097 5.002 1.002 0.208 CAG W7G 17 W7G CAI CAI C 0 1 Y N N -2.709 -12.543 11.302 4.403 -0.236 0.078 CAI W7G 18 W7G CAQ CAQ C 0 1 Y N N -4.134 -12.426 11.170 3.047 -0.323 -0.200 CAQ W7G 19 W7G OAN OAN O 0 1 N N N -4.889 -11.319 11.444 2.454 -1.540 -0.323 OAN W7G 20 W7G CAA CAA C 0 1 N N N -4.165 -10.081 11.900 3.287 -2.688 -0.148 CAA W7G 21 W7G H1 H1 H 0 1 N N N -3.627 -15.652 14.443 -1.301 -3.943 0.240 H1 W7G 22 W7G H2 H2 H 0 1 N N N -6.963 -9.901 14.267 -4.124 2.370 -0.131 H2 W7G 23 W7G H4 H4 H 0 1 N N N -8.084 -13.987 11.922 0.224 1.449 1.279 H4 W7G 24 W7G H5 H5 H 0 1 N N N -6.602 -14.947 12.251 0.361 -0.321 1.150 H5 W7G 25 W7G H6 H6 H 0 1 N N N -6.604 -12.331 10.648 0.641 -0.121 -1.306 H6 W7G 26 W7G H7 H7 H 0 1 N N N -6.738 -13.954 9.889 0.504 1.649 -1.177 H7 W7G 27 W7G H8 H8 H 0 1 N N N -4.840 -15.647 10.288 2.317 2.970 -0.344 H8 W7G 28 W7G H9 H9 H 0 1 N N N -2.363 -15.835 10.508 4.722 3.121 0.158 H9 W7G 29 W7G H10 H10 H 0 1 N N N -1.050 -13.879 11.242 6.057 1.071 0.428 H10 W7G 30 W7G H11 H11 H 0 1 N N N -2.109 -11.682 11.557 4.990 -1.135 0.197 H11 W7G 31 W7G H12 H12 H 0 1 N N N -4.893 -9.276 12.082 3.721 -2.673 0.852 H12 W7G 32 W7G H13 H13 H 0 1 N N N -3.618 -10.298 12.829 2.691 -3.592 -0.272 H13 W7G 33 W7G H14 H14 H 0 1 N N N -3.455 -9.764 11.122 4.085 -2.674 -0.890 H14 W7G 34 W7G H15 H15 H 0 1 N N N -4.750 -12.966 15.842 -3.806 -1.621 -0.274 H15 W7G 35 # 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 W7G CAH CAF DOUB Y N 1 W7G CAH CAP SING Y N 2 W7G CAF CAG SING Y N 3 W7G CAJ CAP SING N N 4 W7G CAJ CAK SING N N 5 W7G CAP CAQ DOUB Y N 6 W7G CAG CAI DOUB Y N 7 W7G CAQ CAI SING Y N 8 W7G CAQ OAN SING N N 9 W7G OAN CAA SING N N 10 W7G CAK CAS SING N N 11 W7G OAD CAU DOUB N N 12 W7G CAS CAU SING N N 13 W7G CAS CAR DOUB N N 14 W7G CAU NAM SING N N 15 W7G CAR CAO SING N N 16 W7G CAR NAL SING N N 17 W7G OAE CAO DOUB N N 18 W7G CAO OAB SING N N 19 W7G NAM CAT SING N N 20 W7G NAL CAT SING N N 21 W7G CAT OAC DOUB N N 22 W7G OAB H1 SING N N 23 W7G NAM H2 SING N N 24 W7G CAK H4 SING N N 25 W7G CAK H5 SING N N 26 W7G CAJ H6 SING N N 27 W7G CAJ H7 SING N N 28 W7G CAH H8 SING N N 29 W7G CAF H9 SING N N 30 W7G CAG H10 SING N N 31 W7G CAI H11 SING N N 32 W7G CAA H12 SING N N 33 W7G CAA H13 SING N N 34 W7G CAA H14 SING N N 35 W7G NAL H15 SING N N 36 # 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 W7G SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2OC" W7G InChI InChI 1.03 "InChI=1S/C14H14N2O5/c1-21-10-5-3-2-4-8(10)6-7-9-11(13(18)19)15-14(20)16-12(9)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)" W7G InChIKey InChI 1.03 JZYBTHRIIGVDDH-UHFFFAOYSA-N W7G SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O" W7G SMILES CACTVS 3.370 "COc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O" W7G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccccc1CCC2=C(NC(=O)NC2=O)C(=O)O" W7G SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccccc1CCC2=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 W7G "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(2-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(2-methoxyphenyl)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 W7G "Create component" 2013-03-12 PDBJ W7G "Initial release" 2014-03-05 RCSB #