data_W7A # _chem_comp.id W7A _chem_comp.name "2,6-dioxo-5-[2-(4-phenylphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 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 2013-03-05 _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 336.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7A _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 3W71 _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 W7A OAJ OAJ O 0 1 N N N 5.153 17.340 14.720 -3.762 -3.202 0.184 OAJ W7A 1 W7A CAI CAI C 0 1 N N N 6.379 17.237 14.577 -3.008 -2.086 0.209 CAI W7A 2 W7A OAK OAK O 0 1 N N N 7.211 18.208 14.489 -1.799 -2.171 0.269 OAK W7A 3 W7A C4 C4 C 0 1 N N N 6.888 15.840 14.483 -3.656 -0.754 0.165 C4 W7A 4 W7A N3 N3 N 0 1 N N N 6.359 14.988 15.516 -5.017 -0.648 -0.027 N3 W7A 5 W7A C2 C2 C 0 1 N N N 6.686 13.649 15.573 -5.622 0.550 -0.071 C2 W7A 6 W7A O2 O2 O 0 1 N N N 6.178 12.902 16.441 -6.825 0.600 -0.242 O2 W7A 7 W7A N1 N1 N 0 1 N N N 7.632 13.239 14.658 -4.934 1.697 0.071 N1 W7A 8 W7A C6 C6 C 0 1 N N N 8.134 13.987 13.589 -3.599 1.673 0.262 C6 W7A 9 W7A O6 O6 O 0 1 N N N 8.946 13.469 12.794 -2.973 2.708 0.391 O6 W7A 10 W7A C5 C5 C 0 1 N N N 7.767 15.368 13.561 -2.915 0.375 0.318 C5 W7A 11 W7A CAL CAL C 0 1 N N N 8.283 16.135 12.460 -1.425 0.296 0.530 CAL W7A 12 W7A CAM CAM C 0 1 N N N 7.665 15.701 11.125 -0.713 0.362 -0.822 CAM W7A 13 W7A CAN CAN C 0 1 Y N N 6.376 16.337 10.945 0.777 0.283 -0.610 CAN W7A 14 W7A CAS CAS C 0 1 Y N N 6.188 17.433 10.130 1.509 1.442 -0.422 CAS W7A 15 W7A CAR CAR C 0 1 Y N N 4.914 18.091 10.016 2.873 1.376 -0.227 CAR W7A 16 W7A CAO CAO C 0 1 Y N N 5.194 15.924 11.606 1.407 -0.948 -0.599 CAO W7A 17 W7A CAP CAP C 0 1 Y N N 3.927 16.560 11.529 2.772 -1.026 -0.404 CAP W7A 18 W7A CAQ CAQ C 0 1 Y N N 3.735 17.687 10.702 3.514 0.139 -0.220 CAQ W7A 19 W7A CAT CAT C 0 1 Y N N 2.450 18.326 10.590 4.981 0.061 -0.011 CAT W7A 20 W7A CAU CAU C 0 1 Y N N 2.321 19.594 9.963 5.722 1.225 0.184 CAU W7A 21 W7A CAY CAY C 0 1 Y N N 1.059 20.195 9.856 7.087 1.147 0.378 CAY W7A 22 W7A CAX CAX C 0 1 Y N N -0.060 19.585 10.415 7.718 -0.084 0.378 CAX W7A 23 W7A CAW CAW C 0 1 Y N N 0.026 18.399 11.106 6.988 -1.242 0.185 CAW W7A 24 W7A CAV CAV C 0 1 Y N N 1.281 17.763 11.183 5.622 -1.176 -0.004 CAV W7A 25 W7A H1 H1 H 0 1 N N N 4.914 18.259 14.756 -3.294 -4.048 0.215 H1 W7A 26 W7A H2 H2 H 0 1 N N N 7.995 12.314 14.770 -5.400 2.546 0.034 H2 W7A 27 W7A H4 H4 H 0 1 N N N 9.373 15.997 12.410 -1.102 1.131 1.152 H4 W7A 28 W7A H5 H5 H 0 1 N N N 8.056 17.198 12.629 -1.177 -0.643 1.026 H5 W7A 29 W7A H6 H6 H 0 1 N N N 7.536 14.609 11.122 -1.036 -0.473 -1.444 H6 W7A 30 W7A H7 H7 H 0 1 N N N 8.334 15.994 10.302 -0.960 1.301 -1.318 H7 W7A 31 W7A H8 H8 H 0 1 N N N 7.024 17.809 9.559 1.011 2.401 -0.429 H8 W7A 32 W7A H9 H9 H 0 1 N N N 4.848 18.950 9.365 3.444 2.281 -0.081 H9 W7A 33 W7A H10 H10 H 0 1 N N N 5.263 15.043 12.227 0.831 -1.850 -0.741 H10 W7A 34 W7A H11 H11 H 0 1 N N N 3.101 16.177 12.110 3.263 -1.988 -0.396 H11 W7A 35 W7A H12 H12 H 0 1 N N N 3.194 20.094 9.569 5.230 2.186 0.183 H12 W7A 36 W7A H13 H13 H 0 1 N N N 0.955 21.136 9.337 7.662 2.048 0.529 H13 W7A 37 W7A H14 H14 H 0 1 N N N -1.025 20.057 10.303 8.786 -0.140 0.529 H14 W7A 38 W7A H15 H15 H 0 1 N N N -0.845 17.967 11.577 7.486 -2.200 0.186 H15 W7A 39 W7A H16 H16 H 0 1 N N N 1.360 16.822 11.706 5.052 -2.082 -0.149 H16 W7A 40 W7A H17 H17 H 0 1 N N N 5.744 15.373 16.204 -5.547 -1.453 -0.133 H17 W7A 41 # 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 W7A CAY CAU DOUB Y N 1 W7A CAY CAX SING Y N 2 W7A CAU CAT SING Y N 3 W7A CAR CAS DOUB Y N 4 W7A CAR CAQ SING Y N 5 W7A CAS CAN SING Y N 6 W7A CAX CAW DOUB Y N 7 W7A CAT CAQ SING N N 8 W7A CAT CAV DOUB Y N 9 W7A CAQ CAP DOUB Y N 10 W7A CAN CAM SING N N 11 W7A CAN CAO DOUB Y N 12 W7A CAW CAV SING Y N 13 W7A CAM CAL SING N N 14 W7A CAP CAO SING Y N 15 W7A CAL C5 SING N N 16 W7A O6 C6 DOUB N N 17 W7A C5 C6 SING N N 18 W7A C5 C4 DOUB N N 19 W7A C6 N1 SING N N 20 W7A C4 CAI SING N N 21 W7A C4 N3 SING N N 22 W7A OAK CAI DOUB N N 23 W7A CAI OAJ SING N N 24 W7A N1 C2 SING N N 25 W7A N3 C2 SING N N 26 W7A C2 O2 DOUB N N 27 W7A OAJ H1 SING N N 28 W7A N1 H2 SING N N 29 W7A CAL H4 SING N N 30 W7A CAL H5 SING N N 31 W7A CAM H6 SING N N 32 W7A CAM H7 SING N N 33 W7A CAS H8 SING N N 34 W7A CAR H9 SING N N 35 W7A CAO H10 SING N N 36 W7A CAP H11 SING N N 37 W7A CAU H12 SING N N 38 W7A CAY H13 SING N N 39 W7A CAX H14 SING N N 40 W7A CAW H15 SING N N 41 W7A CAV H16 SING N N 42 W7A N3 H17 SING N N 43 # 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 W7A InChI InChI 1.03 "InChI=1S/C19H16N2O4/c22-17-15(16(18(23)24)20-19(25)21-17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,23,24)(H2,20,21,22,25)" W7A InChIKey InChI 1.03 UYFCRZJXNNSAAC-UHFFFAOYSA-N W7A SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2ccc(cc2)c3ccccc3)C(=O)NC(=O)N1" W7A SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2ccc(cc2)c3ccccc3)C(=O)NC(=O)N1" W7A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O" W7A SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccc(cc2)CCC3=C(NC(=O)NC3=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 W7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,4-bis(oxidanylidene)-5-[2-(4-phenylphenyl)ethyl]-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 W7A "Create component" 2013-03-05 PDBJ W7A "Initial release" 2014-03-05 RCSB #