data_W7I # _chem_comp.id W7I _chem_comp.name "5-[2-(3-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 W7I _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 3W7I _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 W7I OAB OAB O 0 1 N N N -4.187 -14.888 14.511 -3.392 -2.918 0.272 OAB W7I 1 W7I CAQ CAQ C 0 1 N N N -5.422 -14.794 14.314 -2.551 -1.866 0.289 CAQ W7I 2 W7I OAE OAE O 0 1 N N N -6.228 -15.770 14.290 -1.355 -2.047 0.395 OAE W7I 3 W7I CAT CAT C 0 1 N N N -5.959 -13.436 14.229 -3.085 -0.488 0.177 CAT W7I 4 W7I NAN NAN N 0 1 N N N -5.511 -12.595 15.284 -4.426 -0.280 -0.066 NAN W7I 5 W7I CAV CAV C 0 1 N N N -5.893 -11.269 15.295 -4.929 0.962 -0.170 CAV W7I 6 W7I OAC OAC O 0 1 N N N -5.428 -10.470 16.127 -6.117 1.102 -0.385 OAC W7I 7 W7I NAO NAO N 0 1 N N N -6.697 -10.832 14.318 -4.153 2.053 -0.042 NAO W7I 8 W7I CAW CAW C 0 1 N N N -7.212 -11.650 13.313 -2.832 1.927 0.198 CAW W7I 9 W7I OAD OAD O 0 1 N N N -7.952 -11.112 12.541 -2.128 2.913 0.314 OAD W7I 10 W7I CAU CAU C 0 1 N N N -6.811 -12.971 13.240 -2.259 0.581 0.320 CAU W7I 11 W7I CAM CAM C 0 1 N N N -7.287 -13.828 12.103 -0.788 0.390 0.587 CAM W7I 12 W7I CAL CAL C 0 1 N N N -6.551 -13.385 10.771 -0.028 0.362 -0.740 CAL W7I 13 W7I CAR CAR C 0 1 Y N N -5.133 -13.592 10.843 1.443 0.170 -0.473 CAR W7I 14 W7I CAJ CAJ C 0 1 Y N N -4.586 -14.829 10.440 2.257 1.257 -0.393 CAJ W7I 15 W7I CAX CAX C 0 1 Y N N -3.183 -15.107 10.605 3.629 1.083 -0.143 CAX W7I 16 W7I CAH CAH C 0 1 Y N N -2.709 -16.357 10.175 4.498 2.184 -0.054 CAH W7I 17 W7I CAF CAF C 0 1 Y N N -1.330 -16.649 10.293 5.822 1.979 0.189 CAF W7I 18 W7I CAG CAG C 0 1 Y N N -0.418 -15.708 10.819 6.331 0.692 0.352 CAG W7I 19 W7I CAI CAI C 0 1 Y N N -0.892 -14.451 11.246 5.520 -0.398 0.271 CAI W7I 20 W7I CAY CAY C 0 1 Y N N -2.304 -14.165 11.131 4.147 -0.226 0.022 CAY W7I 21 W7I CAK CAK C 0 1 Y N N -2.816 -12.874 11.478 3.280 -1.327 -0.066 CAK W7I 22 W7I CAS CAS C 0 1 Y N N -4.240 -12.607 11.352 1.950 -1.122 -0.305 CAS W7I 23 W7I OAP OAP O 0 1 N N N -4.889 -11.401 11.657 1.111 -2.187 -0.384 OAP W7I 24 W7I CAA CAA C 0 1 N N N -4.026 -10.252 12.141 1.688 -3.482 -0.204 CAA W7I 25 W7I H1 H1 H 0 1 N N N -3.955 -15.800 14.638 -2.997 -3.797 0.348 H1 W7I 26 W7I H2 H2 H 0 1 N N N -4.927 -12.960 16.009 -5.016 -1.043 -0.164 H2 W7I 27 W7I H3 H3 H 0 1 N N N -6.943 -9.863 14.308 -4.547 2.935 -0.123 H3 W7I 28 W7I H4 H4 H 0 1 N N N -8.373 -13.706 11.981 -0.420 1.213 1.200 H4 W7I 29 W7I H5 H5 H 0 1 N N N -7.058 -14.882 12.316 -0.634 -0.552 1.114 H5 W7I 30 W7I H6 H6 H 0 1 N N N -6.745 -12.316 10.597 -0.396 -0.461 -1.352 H6 W7I 31 W7I H7 H7 H 0 1 N N N -6.953 -13.972 9.932 -0.182 1.303 -1.267 H7 W7I 32 W7I H8 H8 H 0 1 N N N -5.229 -15.578 10.002 1.850 2.249 -0.521 H8 W7I 33 W7I H9 H9 H 0 1 N N N -3.389 -17.086 9.759 4.118 3.187 -0.178 H9 W7I 34 W7I H10 H10 H 0 1 N N N -0.966 -17.614 9.973 6.488 2.827 0.257 H10 W7I 35 W7I H11 H11 H 0 1 N N N 0.632 -15.949 10.893 7.385 0.557 0.544 H11 W7I 36 W7I H12 H12 H 0 1 N N N -0.213 -13.716 11.651 5.928 -1.389 0.400 H12 W7I 37 W7I H13 H13 H 0 1 N N N -2.148 -12.102 11.832 3.661 -2.330 0.058 H13 W7I 38 W7I H14 H14 H 0 1 N N N -4.660 -9.376 12.341 2.448 -3.651 -0.966 H14 W7I 39 W7I H15 H15 H 0 1 N N N -3.507 -10.547 13.064 2.144 -3.542 0.784 H15 W7I 40 W7I H16 H16 H 0 1 N N N -3.285 -9.999 11.368 0.911 -4.242 -0.292 H16 W7I 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 W7I CAH CAF DOUB Y N 1 W7I CAH CAX SING Y N 2 W7I CAF CAG SING Y N 3 W7I CAJ CAX DOUB Y N 4 W7I CAJ CAR SING Y N 5 W7I CAX CAY SING Y N 6 W7I CAL CAR SING N N 7 W7I CAL CAM SING N N 8 W7I CAG CAI DOUB Y N 9 W7I CAR CAS DOUB Y N 10 W7I CAY CAI SING Y N 11 W7I CAY CAK DOUB Y N 12 W7I CAS CAK SING Y N 13 W7I CAS OAP SING N N 14 W7I OAP CAA SING N N 15 W7I CAM CAU SING N N 16 W7I OAD CAW DOUB N N 17 W7I CAU CAW SING N N 18 W7I CAU CAT DOUB N N 19 W7I CAW NAO SING N N 20 W7I CAT CAQ SING N N 21 W7I CAT NAN SING N N 22 W7I OAE CAQ DOUB N N 23 W7I CAQ OAB SING N N 24 W7I NAO CAV SING N N 25 W7I NAN CAV SING N N 26 W7I CAV OAC DOUB N N 27 W7I OAB H1 SING N N 28 W7I NAN H2 SING N N 29 W7I NAO H3 SING N N 30 W7I CAM H4 SING N N 31 W7I CAM H5 SING N N 32 W7I CAL H6 SING N N 33 W7I CAL H7 SING N N 34 W7I CAJ H8 SING N N 35 W7I CAH H9 SING N N 36 W7I CAF H10 SING N N 37 W7I CAG H11 SING N N 38 W7I CAI H12 SING N N 39 W7I CAK H13 SING N N 40 W7I CAA H14 SING N N 41 W7I CAA H15 SING N N 42 W7I 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 W7I SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3OC" W7I InChI InChI 1.03 "InChI=1S/C18H16N2O5/c1-25-14-9-11-5-3-2-4-10(11)8-12(14)6-7-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,20,21,24)" W7I InChIKey InChI 1.03 XMQLZAPUHKOJFS-UHFFFAOYSA-N W7I SMILES_CANONICAL CACTVS 3.370 "COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O)=O" W7I SMILES CACTVS 3.370 "COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O)=O" W7I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O" W7I SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc2ccccc2cc1CCC3=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 W7I "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(3-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 W7I "Create component" 2013-03-12 PDBJ W7I "Initial release" 2014-03-05 RCSB #