data_W7F # _chem_comp.id W7F _chem_comp.name "5-[2-(7-methoxynaphthalen-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 "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 W7F _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 3W7E _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 W7F OAB OAB O 0 1 N N N 4.988 17.294 14.538 -0.300 -1.521 0.532 OAB W7F 1 W7F CAQ CAQ C 0 1 N N N 6.208 17.275 14.454 -1.455 -1.862 0.378 CAQ W7F 2 W7F OAE OAE O 0 1 N N N 6.963 18.242 14.584 -1.777 -3.169 0.374 OAE W7F 3 W7F CAT CAT C 0 1 N N N 6.783 15.878 14.458 -2.512 -0.838 0.199 CAT W7F 4 W7F NAN NAN N 0 1 N N N 6.389 15.086 15.582 -3.806 -1.217 -0.086 NAN W7F 5 W7F CAV CAV C 0 1 N N N 6.795 13.757 15.678 -4.778 -0.304 -0.252 CAV W7F 6 W7F OAC OAC O 0 1 N N N 6.389 13.027 16.570 -5.906 -0.680 -0.502 OAC W7F 7 W7F NAO NAO N 0 1 N N N 7.674 13.297 14.705 -4.536 1.015 -0.146 NAO W7F 8 W7F CAW CAW C 0 1 N N N 8.146 14.106 13.637 -3.293 1.461 0.132 CAW W7F 9 W7F OAD OAD O 0 1 N N N 8.954 13.594 12.836 -3.071 2.654 0.228 OAD W7F 10 W7F CAU CAU C 0 1 N N N 7.600 15.424 13.510 -2.215 0.483 0.322 CAU W7F 11 W7F CAM CAM C 0 1 N N N 7.965 16.199 12.367 -0.811 0.932 0.635 CAM W7F 12 W7F CAL CAL C 0 1 N N N 7.313 15.635 11.028 -0.093 1.301 -0.665 CAL W7F 13 W7F CAS CAS C 0 1 Y N N 7.475 16.738 10.007 1.311 1.751 -0.352 CAS W7F 14 W7F CAY CAY C 0 1 Y N N 6.454 17.763 9.863 2.341 0.804 -0.211 CAY W7F 15 W7F CAK CAK C 0 1 Y N N 5.274 17.670 10.568 2.093 -0.570 -0.357 CAK W7F 16 W7F CAR CAR C 0 1 Y N N 4.313 18.659 10.416 3.118 -1.461 -0.213 CAR W7F 17 W7F OAP OAP O 0 1 N N N 3.127 18.615 11.179 2.876 -2.790 -0.354 OAP W7F 18 W7F CAA CAA C 0 1 N N N 2.756 17.625 12.208 3.989 -3.673 -0.192 CAA W7F 19 W7F CAH CAH C 0 1 Y N N 4.618 19.663 9.488 4.414 -1.022 0.077 CAH W7F 20 W7F CAJ CAJ C 0 1 Y N N 5.734 19.779 8.776 4.687 0.302 0.224 CAJ W7F 21 W7F CAX CAX C 0 1 Y N N 6.718 18.808 8.935 3.656 1.247 0.083 CAX W7F 22 W7F CAI CAI C 0 1 Y N N 7.914 18.864 8.177 3.903 2.622 0.228 CAI W7F 23 W7F CAF CAF C 0 1 Y N N 8.918 17.891 8.259 2.881 3.509 0.085 CAF W7F 24 W7F CAG CAG C 0 1 Y N N 8.652 16.858 9.231 1.590 3.075 -0.211 CAG W7F 25 W7F H1 H1 H 0 1 N N N 6.451 19.022 14.763 -1.053 -3.800 0.494 H1 W7F 26 W7F H2 H2 H 0 1 N N N 7.990 12.350 14.759 -5.259 1.649 -0.271 H2 W7F 27 W7F H4 H4 H 0 1 N N N 9.060 16.183 12.262 -0.846 1.802 1.290 H4 W7F 28 W7F H5 H5 H 0 1 N N N 7.626 17.235 12.518 -0.273 0.124 1.131 H5 W7F 29 W7F H6 H6 H 0 1 N N N 6.248 15.409 11.184 -0.058 0.431 -1.321 H6 W7F 30 W7F H7 H7 H 0 1 N N N 7.837 14.726 10.698 -0.631 2.109 -1.161 H7 W7F 31 W7F H8 H8 H 0 1 N N N 5.099 16.836 11.232 1.096 -0.921 -0.581 H8 W7F 32 W7F H9 H9 H 0 1 N N N 1.765 17.873 12.615 4.403 -3.555 0.809 H9 W7F 33 W7F H10 H10 H 0 1 N N N 2.727 16.622 11.758 3.658 -4.702 -0.330 H10 W7F 34 W7F H11 H11 H 0 1 N N N 3.500 17.642 13.018 4.752 -3.434 -0.932 H11 W7F 35 W7F H12 H12 H 0 1 N N N 3.866 20.423 9.335 5.209 -1.745 0.186 H12 W7F 36 W7F H13 H13 H 0 1 N N N 5.873 20.604 8.093 5.693 0.627 0.448 H13 W7F 37 W7F H14 H14 H 0 1 N N N 8.058 19.696 7.504 4.898 2.974 0.457 H14 W7F 38 W7F H15 H15 H 0 1 N N N 9.810 17.912 7.650 3.074 4.566 0.196 H15 W7F 39 W7F H16 H16 H 0 1 N N N 9.418 16.111 9.379 0.797 3.800 -0.319 H16 W7F 40 W7F H17 H17 H 0 1 N N N 5.821 15.487 16.300 -4.019 -2.159 -0.170 H17 W7F 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 W7F CAI CAF DOUB Y N 1 W7F CAI CAX SING Y N 2 W7F CAF CAG SING Y N 3 W7F CAJ CAX DOUB Y N 4 W7F CAJ CAH SING Y N 5 W7F CAX CAY SING Y N 6 W7F CAG CAS DOUB Y N 7 W7F CAH CAR DOUB Y N 8 W7F CAY CAS SING Y N 9 W7F CAY CAK DOUB Y N 10 W7F CAS CAL SING N N 11 W7F CAR CAK SING Y N 12 W7F CAR OAP SING N N 13 W7F CAL CAM SING N N 14 W7F OAP CAA SING N N 15 W7F CAM CAU SING N N 16 W7F OAD CAW DOUB N N 17 W7F CAU CAW SING N N 18 W7F CAU CAT DOUB N N 19 W7F CAW NAO SING N N 20 W7F CAQ CAT SING N N 21 W7F CAQ OAB DOUB N N 22 W7F CAQ OAE SING N N 23 W7F CAT NAN SING N N 24 W7F NAO CAV SING N N 25 W7F NAN CAV SING N N 26 W7F CAV OAC DOUB N N 27 W7F OAE H1 SING N N 28 W7F NAO H2 SING N N 29 W7F CAM H4 SING N N 30 W7F CAM H5 SING N N 31 W7F CAL H6 SING N N 32 W7F CAL H7 SING N N 33 W7F CAK H8 SING N N 34 W7F CAA H9 SING N N 35 W7F CAA H10 SING N N 36 W7F CAA H11 SING N N 37 W7F CAH H12 SING N N 38 W7F CAJ H13 SING N N 39 W7F CAI H14 SING N N 40 W7F CAF H15 SING N N 41 W7F CAG H16 SING N N 42 W7F NAN 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 W7F SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2cc(OC)ccc2ccc3" W7F InChI InChI 1.03 "InChI=1S/C18H16N2O5/c1-25-12-7-5-10-3-2-4-11(14(10)9-12)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)" W7F InChIKey InChI 1.03 YMSWTHCRKDTGCQ-UHFFFAOYSA-N W7F SMILES_CANONICAL CACTVS 3.370 "COc1ccc2cccc(CCC3=C(NC(=O)NC3=O)C(O)=O)c2c1" W7F SMILES CACTVS 3.370 "COc1ccc2cccc(CCC3=C(NC(=O)NC3=O)C(O)=O)c2c1" W7F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2cccc(c2c1)CCC3=C(NC(=O)NC3=O)C(=O)O" W7F SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2cccc(c2c1)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 W7F "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(7-methoxynaphthalen-1-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 W7F "Create component" 2013-03-12 PDBJ W7F "Initial release" 2014-03-05 RCSB #