data_W7B # _chem_comp.id W7B _chem_comp.name "5-[2-(naphthalen-1-yl)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 H14 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 310.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7B _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 3W72 _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 W7B OAJ OAJ O 0 1 N N N -3.895 -14.772 13.999 -1.995 -3.210 0.239 OAJ W7B 1 W7B CAI CAI C 0 1 N N N -5.122 -14.753 13.838 -1.462 -1.974 0.290 CAI W7B 2 W7B OAK OAK O 0 1 N N N -5.982 -15.677 13.972 -0.265 -1.835 0.441 OAK W7B 3 W7B C4 C4 C 0 1 N N N -5.692 -13.351 13.834 -2.336 -0.784 0.162 C4 W7B 4 W7B N3 N3 N 0 1 N N N -5.301 -12.489 14.902 -3.677 -0.934 -0.119 N3 W7B 5 W7B C2 C2 C 0 1 N N N -5.703 -11.135 14.909 -4.486 0.132 -0.239 C2 W7B 6 W7B O2 O2 O 0 1 N N N -5.326 -10.412 15.878 -5.663 -0.043 -0.488 O2 W7B 7 W7B N1 N1 N 0 1 N N N -6.513 -10.693 13.968 -4.028 1.388 -0.090 N1 W7B 8 W7B C6 C6 C 0 1 N N N -6.960 -11.495 12.889 -2.727 1.613 0.188 C6 W7B 9 W7B O6 O6 O 0 1 N N N -7.695 -10.937 12.050 -2.310 2.748 0.323 O6 W7B 10 W7B C5 C5 C 0 1 N N N -6.454 -12.860 12.796 -1.824 0.463 0.327 C5 W7B 11 W7B CAL CAL C 0 1 N N N -6.767 -13.676 11.613 -0.363 0.663 0.637 CAL W7B 12 W7B CAM CAM C 0 1 N N N -6.129 -13.059 10.330 0.397 0.957 -0.659 CAM W7B 13 W7B CAN CAN C 0 1 Y N N -6.113 -14.083 9.247 1.858 1.157 -0.349 CAN W7B 14 W7B CAS CAS C 0 1 Y N N -5.094 -15.080 9.139 2.718 0.049 -0.256 CAS W7B 15 W7B CAU CAU C 0 1 Y N N -4.034 -15.107 10.013 2.246 -1.260 -0.446 CAU W7B 16 W7B CAT CAT C 0 1 Y N N -3.063 -16.130 9.908 3.108 -2.309 -0.348 CAT W7B 17 W7B CAW CAW C 0 1 Y N N -3.198 -17.087 8.868 4.457 -2.104 -0.062 CAW W7B 18 W7B CAV CAV C 0 1 Y N N -4.264 -17.082 8.024 4.950 -0.850 0.129 CAV W7B 19 W7B CAR CAR C 0 1 Y N N -5.196 -16.013 8.097 4.090 0.257 0.035 CAR W7B 20 W7B CAQ CAQ C 0 1 Y N N -6.282 -15.956 7.251 4.563 1.567 0.224 CAQ W7B 21 W7B CAP CAP C 0 1 Y N N -7.225 -14.949 7.234 3.701 2.615 0.125 CAP W7B 22 W7B CAO CAO C 0 1 Y N N -7.124 -14.043 8.267 2.353 2.411 -0.165 CAO W7B 23 W7B H1 H1 H 0 1 N N N -3.623 -15.643 14.263 -1.384 -3.955 0.327 H1 W7B 24 W7B H2 H2 H 0 1 N N N -6.828 -9.745 14.018 -4.638 2.137 -0.182 H2 W7B 25 W7B H4 H4 H 0 1 N N N -7.859 -13.723 11.486 -0.248 1.502 1.323 H4 W7B 26 W7B H5 H5 H 0 1 N N N -6.371 -14.692 11.760 0.038 -0.240 1.097 H5 W7B 27 W7B H6 H6 H 0 1 N N N -5.099 -12.739 10.549 0.282 0.118 -1.345 H6 W7B 28 W7B H7 H7 H 0 1 N N N -6.722 -12.191 10.006 -0.004 1.860 -1.118 H7 W7B 29 W7B H8 H8 H 0 1 N N N -3.943 -14.350 10.777 1.203 -1.434 -0.668 H8 W7B 30 W7B H9 H9 H 0 1 N N N -2.238 -16.182 10.603 2.742 -3.314 -0.494 H9 W7B 31 W7B H10 H10 H 0 1 N N N -2.433 -17.839 8.744 5.120 -2.953 0.011 H10 W7B 32 W7B H11 H11 H 0 1 N N N -4.400 -17.879 7.308 5.997 -0.706 0.350 H11 W7B 33 W7B H12 H12 H 0 1 N N N -6.405 -16.764 6.545 5.605 1.741 0.447 H12 W7B 34 W7B H13 H13 H 0 1 N N N -7.984 -14.877 6.469 4.067 3.621 0.271 H13 W7B 35 W7B H14 H14 H 0 1 N N N -7.862 -13.257 8.329 1.690 3.260 -0.238 H14 W7B 36 W7B H15 H15 H 0 1 N N N -4.740 -12.845 15.649 -4.043 -1.825 -0.234 H15 W7B 37 # 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 W7B CAP CAQ DOUB Y N 1 W7B CAP CAO SING Y N 2 W7B CAQ CAR SING Y N 3 W7B CAV CAR DOUB Y N 4 W7B CAV CAW SING Y N 5 W7B CAR CAS SING Y N 6 W7B CAO CAN DOUB Y N 7 W7B CAW CAT DOUB Y N 8 W7B CAS CAN SING Y N 9 W7B CAS CAU DOUB Y N 10 W7B CAN CAM SING N N 11 W7B CAT CAU SING Y N 12 W7B CAM CAL SING N N 13 W7B CAL C5 SING N N 14 W7B O6 C6 DOUB N N 15 W7B C5 C6 SING N N 16 W7B C5 C4 DOUB N N 17 W7B C6 N1 SING N N 18 W7B C4 CAI SING N N 19 W7B C4 N3 SING N N 20 W7B CAI OAK DOUB N N 21 W7B CAI OAJ SING N N 22 W7B N1 C2 SING N N 23 W7B N3 C2 SING N N 24 W7B C2 O2 DOUB N N 25 W7B OAJ H1 SING N N 26 W7B N1 H2 SING N N 27 W7B CAL H4 SING N N 28 W7B CAL H5 SING N N 29 W7B CAM H6 SING N N 30 W7B CAM H7 SING N N 31 W7B CAU H8 SING N N 32 W7B CAT H9 SING N N 33 W7B CAW H10 SING N N 34 W7B CAV H11 SING N N 35 W7B CAQ H12 SING N N 36 W7B CAP H13 SING N N 37 W7B CAO H14 SING N N 38 W7B N3 H15 SING N N 39 # 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 W7B InChI InChI 1.03 "InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,21,22)(H2,18,19,20,23)" W7B InChIKey InChI 1.03 SLNOQVWHLSWYRT-UHFFFAOYSA-N W7B SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N1" W7B SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N1" W7B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O" W7B SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2CCC3=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 W7B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(2-naphthalen-1-ylethyl)-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 W7B "Create component" 2013-03-05 PDBJ W7B "Initial release" 2014-03-05 RCSB #