data_W7L # _chem_comp.id W7L _chem_comp.name "5-[2-(6-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 W7L _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 3W7L _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 W7L OAB OAB O 0 1 N N N -5.938 -15.688 14.022 2.286 -2.419 0.398 OAB W7L 1 W7L CAQ CAQ C 0 1 N N N -5.158 -14.717 13.923 3.329 -1.807 0.294 CAQ W7L 2 W7L OAE OAE O 0 1 N N N -3.932 -14.806 14.053 4.501 -2.471 0.289 OAE W7L 3 W7L CAT CAT C 0 1 N N N -5.727 -13.392 13.851 3.313 -0.331 0.166 CAT W7L 4 W7L NAN NAN N 0 1 N N N -5.387 -12.548 14.985 4.480 0.358 -0.090 NAN W7L 5 W7L CAV CAV C 0 1 N N N -5.819 -11.240 15.080 4.486 1.696 -0.210 CAV W7L 6 W7L OAC OAC O 0 1 N N N -5.411 -10.489 15.994 5.536 2.265 -0.437 OAC W7L 7 W7L NAO NAO N 0 1 N N N -6.594 -10.812 14.034 3.361 2.423 -0.086 NAO W7L 8 W7L CAW CAW C 0 1 N N N -7.010 -11.651 12.959 2.181 1.818 0.166 CAW W7L 9 W7L OAD OAD O 0 1 N N N -7.764 -11.076 12.177 1.162 2.473 0.278 OAD W7L 10 W7L CAU CAU C 0 1 N N N -6.529 -12.959 12.840 2.148 0.356 0.295 CAU W7L 11 W7L CAM CAM C 0 1 N N N -6.825 -13.817 11.681 0.855 -0.365 0.575 CAM W7L 12 W7L CAL CAL C 0 1 N N N -6.142 -13.119 10.509 0.197 -0.764 -0.748 CAL W7L 13 W7L CAS CAS C 0 1 Y N N -6.052 -14.139 9.404 -1.141 -1.401 -0.471 CAS W7L 14 W7L CAG CAG C 0 1 Y N N -7.095 -14.095 8.497 -1.252 -2.755 -0.401 CAG W7L 15 W7L CAF CAF C 0 1 Y N N -7.241 -14.962 7.395 -2.480 -3.363 -0.146 CAF W7L 16 W7L CAI CAI C 0 1 Y N N -6.234 -15.918 7.252 -3.605 -2.619 0.040 CAI W7L 17 W7L CAX CAX C 0 1 Y N N -5.151 -15.989 8.095 -3.529 -1.216 -0.025 CAX W7L 18 W7L CAK CAK C 0 1 Y N N -4.210 -16.997 7.869 -4.668 -0.417 0.162 CAK W7L 19 W7L CAY CAY C 0 1 Y N N -5.044 -15.130 9.224 -2.279 -0.599 -0.279 CAY W7L 20 W7L CAJ CAJ C 0 1 Y N N -3.927 -15.241 10.017 -2.201 0.803 -0.344 CAJ W7L 21 W7L CAH CAH C 0 1 Y N N -2.932 -16.273 9.755 -3.324 1.550 -0.163 CAH W7L 22 W7L CAR CAR C 0 1 Y N N -3.083 -17.134 8.666 -4.557 0.943 0.092 CAR W7L 23 W7L OAP OAP O 0 1 N N N -2.115 -18.116 8.440 -5.660 1.716 0.272 OAP W7L 24 W7L CAA CAA C 0 1 N N N -1.939 -18.610 7.094 -5.482 3.131 0.188 CAA W7L 25 W7L H1 H1 H 0 1 N N N -3.697 -15.708 14.234 4.461 -3.434 0.371 H1 W7L 26 W7L H2 H2 H 0 1 N N N -6.885 -9.855 14.024 3.398 3.388 -0.177 H2 W7L 27 W7L H4 H4 H 0 1 N N N -7.910 -13.886 11.514 1.057 -1.259 1.164 H4 W7L 28 W7L H5 H5 H 0 1 N N N -6.412 -14.826 11.828 0.185 0.293 1.130 H5 W7L 29 W7L H6 H6 H 0 1 N N N -5.136 -12.783 10.800 0.056 0.123 -1.366 H6 W7L 30 W7L H7 H7 H 0 1 N N N -6.737 -12.254 10.181 0.836 -1.474 -1.272 H7 W7L 31 W7L H8 H8 H 0 1 N N N -7.854 -13.341 8.644 -0.375 -3.369 -0.544 H8 W7L 32 W7L H9 H9 H 0 1 N N N -8.073 -14.892 6.710 -2.541 -4.440 -0.095 H9 W7L 33 W7L H10 H10 H 0 1 N N N -6.309 -16.632 6.445 -4.550 -3.103 0.236 H10 W7L 34 W7L H11 H11 H 0 1 N N N -4.364 -17.687 7.053 -5.627 -0.874 0.359 H11 W7L 35 W7L H12 H12 H 0 1 N N N -3.785 -14.558 10.841 -1.255 1.286 -0.536 H12 W7L 36 W7L H13 H13 H 0 1 N N N -2.075 -16.372 10.405 -3.261 2.627 -0.213 H13 W7L 37 W7L H14 H14 H 0 1 N N N -1.146 -19.372 7.083 -5.101 3.391 -0.800 H14 W7L 38 W7L H15 H15 H 0 1 N N N -2.881 -19.056 6.741 -6.438 3.629 0.351 H15 W7L 39 W7L H16 H16 H 0 1 N N N -1.657 -17.778 6.432 -4.770 3.454 0.948 H16 W7L 40 W7L H17 H17 H 0 1 N N N -4.823 -12.926 15.719 5.311 -0.132 -0.186 H17 W7L 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 W7L CAA OAP SING N N 1 W7L CAI CAF DOUB Y N 2 W7L CAI CAX SING Y N 3 W7L CAF CAG SING Y N 4 W7L CAK CAX DOUB Y N 5 W7L CAK CAR SING Y N 6 W7L CAX CAY SING Y N 7 W7L OAP CAR SING N N 8 W7L CAG CAS DOUB Y N 9 W7L CAR CAH DOUB Y N 10 W7L CAY CAS SING Y N 11 W7L CAY CAJ DOUB Y N 12 W7L CAS CAL SING N N 13 W7L CAH CAJ SING Y N 14 W7L CAL CAM SING N N 15 W7L CAM CAU SING N N 16 W7L OAD CAW DOUB N N 17 W7L CAU CAW SING N N 18 W7L CAU CAT DOUB N N 19 W7L CAW NAO SING N N 20 W7L CAT CAQ SING N N 21 W7L CAT NAN SING N N 22 W7L CAQ OAB DOUB N N 23 W7L CAQ OAE SING N N 24 W7L NAO CAV SING N N 25 W7L NAN CAV SING N N 26 W7L CAV OAC DOUB N N 27 W7L OAE H1 SING N N 28 W7L NAO H2 SING N N 29 W7L CAM H4 SING N N 30 W7L CAM H5 SING N N 31 W7L CAL H6 SING N N 32 W7L CAL H7 SING N N 33 W7L CAG H8 SING N N 34 W7L CAF H9 SING N N 35 W7L CAI H10 SING N N 36 W7L CAK H11 SING N N 37 W7L CAJ H12 SING N N 38 W7L CAH H13 SING N N 39 W7L CAA H14 SING N N 40 W7L CAA H15 SING N N 41 W7L CAA H16 SING N N 42 W7L 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 W7L SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2ccc(OC)cc2ccc3" W7L InChI InChI 1.03 "InChI=1S/C18H16N2O5/c1-25-12-6-8-13-10(3-2-4-11(13)9-12)5-7-14-15(17(22)23)19-18(24)20-16(14)21/h2-4,6,8-9H,5,7H2,1H3,(H,22,23)(H2,19,20,21,24)" W7L InChIKey InChI 1.03 CSSYHNZLIDJJBE-UHFFFAOYSA-N W7L SMILES_CANONICAL CACTVS 3.370 "COc1ccc2c(CCC3=C(NC(=O)NC3=O)C(O)=O)cccc2c1" W7L SMILES CACTVS 3.370 "COc1ccc2c(CCC3=C(NC(=O)NC3=O)C(O)=O)cccc2c1" W7L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O" W7L SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(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 W7L "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(6-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 W7L "Create component" 2013-03-12 PDBJ W7L "Initial release" 2014-03-05 RCSB #