data_W7C # _chem_comp.id W7C _chem_comp.name "5-[2-(5-methoxynaphthalen-2-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 "C18 H16 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 340.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7C _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 3W7C _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 W7C OAB OAB O 0 1 N N N 7.144 18.254 14.489 1.706 2.245 0.275 OAB W7C 1 W7C CAQ CAQ C 0 1 N N N 6.410 17.240 14.483 2.911 2.123 0.201 CAQ W7C 2 W7C OAE OAE O 0 1 N N N 5.187 17.352 14.598 3.698 3.216 0.174 OAE W7C 3 W7C CAT CAT C 0 1 N N N 6.915 15.893 14.471 3.518 0.772 0.149 CAT W7C 4 W7C NAN NAN N 0 1 N N N 6.335 15.066 15.492 4.873 0.625 -0.059 NAN W7C 5 W7C CAV CAV C 0 1 N N N 6.714 13.730 15.548 5.441 -0.591 -0.110 CAV W7C 6 W7C OAC OAC O 0 1 N N N 6.223 12.990 16.397 6.640 -0.677 -0.295 OAC W7C 7 W7C NAO NAO N 0 1 N N N 7.582 13.231 14.614 4.720 -1.716 0.038 NAO W7C 8 W7C CAW CAW C 0 1 N N N 8.111 14.014 13.543 3.388 -1.652 0.245 CAW W7C 9 W7C OAD OAD O 0 1 N N N 8.899 13.462 12.777 2.733 -2.668 0.379 OAD W7C 10 W7C CAU CAU C 0 1 N N N 7.774 15.354 13.489 2.745 -0.334 0.310 CAU W7C 11 W7C CAM CAM C 0 1 N N N 8.214 16.181 12.492 1.260 -0.210 0.539 CAM W7C 12 W7C CAL CAL C 0 1 N N N 7.696 15.729 11.077 0.531 -0.253 -0.805 CAL W7C 13 W7C CAR CAR C 0 1 Y N N 6.425 16.372 10.866 -0.953 -0.130 -0.576 CAR W7C 14 W7C CAK CAK C 0 1 Y N N 6.225 17.586 10.217 -1.698 -1.253 -0.384 CAK W7C 15 W7C CAH CAH C 0 1 Y N N 5.296 15.734 11.390 -1.542 1.133 -0.557 CAH W7C 16 W7C CAJ CAJ C 0 1 Y N N 4.034 16.262 11.297 -2.880 1.279 -0.352 CAJ W7C 17 W7C CAY CAY C 0 1 Y N N 3.828 17.482 10.690 -3.681 0.143 -0.155 CAY W7C 18 W7C CAX CAX C 0 1 Y N N 4.918 18.121 10.069 -3.082 -1.141 -0.169 CAX W7C 19 W7C CAI CAI C 0 1 Y N N 4.659 19.342 9.444 -3.884 -2.279 0.032 CAI W7C 20 W7C CAF CAF C 0 1 Y N N 3.371 19.881 9.422 -5.222 -2.135 0.236 CAF W7C 21 W7C CAG CAG C 0 1 Y N N 2.282 19.200 9.969 -5.815 -0.875 0.250 CAG W7C 22 W7C CAS CAS C 0 1 Y N N 2.518 17.989 10.605 -5.070 0.254 0.060 CAS W7C 23 W7C OAP OAP O 0 1 N N N 1.550 17.162 11.171 -5.663 1.476 0.077 OAP W7C 24 W7C CAA CAA C 0 1 N N N 0.218 17.573 11.118 -7.075 1.508 0.300 CAA W7C 25 W7C H1 H1 H 0 1 N N N 4.959 18.270 14.682 3.257 4.076 0.214 H1 W7C 26 W7C H2 H2 H 0 1 N N N 5.677 15.441 16.145 5.426 1.414 -0.170 H2 W7C 27 W7C H3 H3 H 0 1 N N N 7.859 12.273 14.685 5.160 -2.579 -0.004 H3 W7C 28 W7C H4 H4 H 0 1 N N N 9.314 16.175 12.486 0.919 -1.035 1.164 H4 W7C 29 W7C H5 H5 H 0 1 N N N 7.854 17.201 12.692 1.047 0.735 1.038 H5 W7C 30 W7C H6 H6 H 0 1 N N N 7.575 14.636 11.051 0.872 0.572 -1.430 H6 W7C 31 W7C H7 H7 H 0 1 N N N 8.409 16.037 10.298 0.744 -1.199 -1.304 H7 W7C 32 W7C H8 H8 H 0 1 N N N 7.072 18.127 9.822 -1.227 -2.225 -0.397 H8 W7C 33 W7C H9 H9 H 0 1 N N N 5.424 14.785 11.889 -0.928 2.008 -0.708 H9 W7C 34 W7C H10 H10 H 0 1 N N N 3.194 15.717 11.703 -3.323 2.264 -0.339 H10 W7C 35 W7C H11 H11 H 0 1 N N N 5.468 19.878 8.970 -3.439 -3.263 0.023 H11 W7C 36 W7C H12 H12 H 0 1 N N N 3.213 20.849 8.970 -5.833 -3.012 0.390 H12 W7C 37 W7C H13 H13 H 0 1 N N N 1.283 19.604 9.899 -6.879 -0.790 0.415 H13 W7C 38 W7C H14 H14 H 0 1 N N N -0.419 16.819 11.603 -7.420 2.542 0.290 H14 W7C 39 W7C H15 H15 H 0 1 N N N 0.110 18.535 11.641 -7.580 0.949 -0.487 H15 W7C 40 W7C H16 H16 H 0 1 N N N -0.088 17.690 10.068 -7.300 1.060 1.267 H16 W7C 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 W7C CAF CAI DOUB Y N 1 W7C CAF CAG SING Y N 2 W7C CAI CAX SING Y N 3 W7C CAG CAS DOUB Y N 4 W7C CAX CAK DOUB Y N 5 W7C CAX CAY SING Y N 6 W7C CAK CAR SING Y N 7 W7C CAS CAY SING Y N 8 W7C CAS OAP SING N N 9 W7C CAY CAJ DOUB Y N 10 W7C CAR CAL SING N N 11 W7C CAR CAH DOUB Y N 12 W7C CAL CAM SING N N 13 W7C CAA OAP SING N N 14 W7C CAJ CAH SING Y N 15 W7C CAM CAU SING N N 16 W7C OAD CAW DOUB N N 17 W7C CAU CAW SING N N 18 W7C CAU CAT DOUB N N 19 W7C CAW NAO SING N N 20 W7C CAT CAQ SING N N 21 W7C CAT NAN SING N N 22 W7C CAQ OAB DOUB N N 23 W7C CAQ OAE SING N N 24 W7C NAO CAV SING N N 25 W7C NAN CAV SING N N 26 W7C CAV OAC DOUB N N 27 W7C OAE H1 SING N N 28 W7C NAN H2 SING N N 29 W7C NAO H3 SING N N 30 W7C CAM H4 SING N N 31 W7C CAM H5 SING N N 32 W7C CAL H6 SING N N 33 W7C CAL H7 SING N N 34 W7C CAK H8 SING N N 35 W7C CAH H9 SING N N 36 W7C CAJ H10 SING N N 37 W7C CAI H11 SING N N 38 W7C CAF H12 SING N N 39 W7C CAG H13 SING N N 40 W7C CAA H14 SING N N 41 W7C CAA H15 SING N N 42 W7C CAA H16 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 W7C SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cccc(OC)c2cc3" W7C InChI InChI 1.03 "InChI=1S/C18H16N2O5/c1-25-14-4-2-3-11-9-10(5-7-12(11)14)6-8-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)" W7C InChIKey InChI 1.03 SCGCODCCRGHFSO-UHFFFAOYSA-N W7C SMILES_CANONICAL CACTVS 3.370 "COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12" W7C SMILES CACTVS 3.370 "COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12" W7C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O" W7C SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc2c1ccc(c2)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 W7C "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(5-methoxynaphthalen-2-yl)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 W7C "Create component" 2013-03-12 PDBJ W7C "Initial release" 2014-03-05 RCSB #