data_W7K # _chem_comp.id W7K _chem_comp.name "5-[2-(3,6-dimethoxynaphthalen-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 "C19 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-13 _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 370.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7K _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 3W7K _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 W7K OAC OAC O 0 1 N N N -6.275 -15.738 14.302 2.108 2.030 0.417 OAC W7K 1 W7K CAR CAR C 0 1 N N N -5.450 -14.764 14.366 3.295 1.790 0.336 CAR W7K 2 W7K OAF OAF O 0 1 N N N -4.208 -14.858 14.553 4.189 2.798 0.358 OAF W7K 3 W7K CAV CAV C 0 1 N N N -5.990 -13.387 14.284 3.762 0.388 0.217 CAV W7K 4 W7K NAN NAN N 0 1 N N N -5.484 -12.515 15.285 5.095 0.115 0.001 NAN W7K 5 W7K CAX CAX C 0 1 N N N -5.820 -11.153 15.324 5.537 -1.149 -0.110 CAX W7K 6 W7K OAD OAD O 0 1 N N N -5.336 -10.432 16.180 6.721 -1.347 -0.300 OAD W7K 7 W7K NAO NAO N 0 1 N N N -6.686 -10.726 14.374 4.705 -2.201 -0.015 NAO W7K 8 W7K CAY CAY C 0 1 N N N -7.208 -11.560 13.366 3.386 -2.011 0.197 CAY W7K 9 W7K OAE OAE O 0 1 N N N -8.005 -11.048 12.632 2.630 -2.961 0.283 OAE W7K 10 W7K CAW CAW C 0 1 N N N -6.844 -12.910 13.313 2.879 -0.639 0.326 CAW W7K 11 W7K CAM CAM C 0 1 N N N -7.331 -13.767 12.207 1.414 -0.376 0.564 CAM W7K 12 W7K CAL CAL C 0 1 N N N -6.705 -13.293 10.791 0.687 -0.292 -0.780 CAL W7K 13 W7K CAT CAT C 0 1 Y N N -5.362 -13.638 10.778 -0.778 -0.030 -0.543 CAT W7K 14 W7K CAJ CAJ C 0 1 Y N N -4.923 -14.881 10.283 -1.647 -1.075 -0.496 CAJ W7K 15 W7K CAZ CAZ C 0 1 Y N N -3.550 -15.294 10.442 -3.014 -0.835 -0.275 CAZ W7K 16 W7K CAH CAH C 0 1 Y N N -3.161 -16.487 9.933 -3.939 -1.893 -0.220 CAH W7K 17 W7K CAG CAG C 0 1 Y N N -1.809 -16.867 10.120 -5.255 -1.628 -0.004 CAG W7K 18 W7K CAS CAS C 0 1 Y N N -0.851 -16.121 10.724 -5.706 -0.315 0.166 CAS W7K 19 W7K OAP OAP O 0 1 N N N 0.375 -16.714 10.803 -7.028 -0.082 0.381 OAP W7K 20 W7K CAA CAA C 0 1 N N N 1.401 -15.761 11.161 -7.889 -1.222 0.419 CAA W7K 21 W7K CAI CAI C 0 1 Y N N -1.243 -14.870 11.251 -4.835 0.736 0.120 CAI W7K 22 W7K CBA CBA C 0 1 Y N N -2.625 -14.510 11.092 -3.469 0.497 -0.102 CBA W7K 23 W7K CAK CAK C 0 1 Y N N -3.056 -13.201 11.487 -2.545 1.554 -0.157 CAK W7K 24 W7K CAU CAU C 0 1 Y N N -4.402 -12.787 11.356 -1.223 1.284 -0.368 CAU W7K 25 W7K OAQ OAQ O 0 1 N N N -4.899 -11.529 11.790 -0.329 2.306 -0.414 OAQ W7K 26 W7K CAB CAB C 0 1 N N N -3.888 -10.492 12.252 -0.843 3.627 -0.228 CAB W7K 27 W7K H1 H1 H 0 1 N N N -3.969 -15.773 14.641 3.838 3.695 0.441 H1 W7K 28 W7K H2 H2 H 0 1 N N N -6.970 -9.767 14.389 5.055 -3.101 -0.099 H2 W7K 29 W7K H4 H4 H 0 1 N N N -8.428 -13.701 12.156 0.991 -1.187 1.156 H4 W7K 30 W7K H5 H5 H 0 1 N N N -7.035 -14.809 12.401 1.296 0.565 1.100 H5 W7K 31 W7K H6 H6 H 0 1 N N N -6.811 -12.204 10.682 1.110 0.519 -1.372 H6 W7K 32 W7K H7 H7 H 0 1 N N N -7.228 -13.797 9.965 0.805 -1.234 -1.316 H7 W7K 33 W7K H8 H8 H 0 1 N N N -5.622 -15.532 9.779 -1.289 -2.085 -0.629 H8 W7K 34 W7K H9 H9 H 0 1 N N N -3.855 -17.124 9.405 -3.605 -2.911 -0.350 H9 W7K 35 W7K H10 H10 H 0 1 N N N -1.515 -17.837 9.748 -5.963 -2.443 0.037 H10 W7K 36 W7K H11 H11 H 0 1 N N N 2.374 -16.272 11.216 -8.914 -0.896 0.597 H11 W7K 37 W7K H12 H12 H 0 1 N N N 1.446 -14.968 10.400 -7.835 -1.750 -0.533 H12 W7K 38 W7K H13 H13 H 0 1 N N N 1.164 -15.318 12.140 -7.575 -1.888 1.222 H13 W7K 39 W7K H14 H14 H 0 1 N N N -0.540 -14.218 11.748 -5.195 1.746 0.253 H14 W7K 40 W7K H15 H15 H 0 1 N N N -2.332 -12.512 11.896 -2.878 2.573 -0.027 H15 W7K 41 W7K H16 H16 H 0 1 N N N -4.415 -9.576 12.556 -0.027 4.346 -0.289 H16 W7K 42 W7K H17 H17 H 0 1 N N N -3.320 -10.889 13.106 -1.577 3.843 -1.005 H17 W7K 43 W7K H18 H18 H 0 1 N N N -3.197 -10.261 11.428 -1.318 3.697 0.750 H18 W7K 44 W7K H19 H19 H 0 1 N N N -4.870 -12.883 15.983 5.726 0.848 -0.074 H19 W7K 45 # 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 W7K CAH CAG DOUB Y N 1 W7K CAH CAZ SING Y N 2 W7K CAG CAS SING Y N 3 W7K CAJ CAZ DOUB Y N 4 W7K CAJ CAT SING Y N 5 W7K CAZ CBA SING Y N 6 W7K CAS OAP SING N N 7 W7K CAS CAI DOUB Y N 8 W7K CAT CAL SING N N 9 W7K CAT CAU DOUB Y N 10 W7K CAL CAM SING N N 11 W7K OAP CAA SING N N 12 W7K CBA CAI SING Y N 13 W7K CBA CAK DOUB Y N 14 W7K CAU CAK SING Y N 15 W7K CAU OAQ SING N N 16 W7K OAQ CAB SING N N 17 W7K CAM CAW SING N N 18 W7K OAE CAY DOUB N N 19 W7K CAW CAY SING N N 20 W7K CAW CAV DOUB N N 21 W7K CAY NAO SING N N 22 W7K CAV CAR SING N N 23 W7K CAV NAN SING N N 24 W7K OAC CAR DOUB N N 25 W7K CAR OAF SING N N 26 W7K NAO CAX SING N N 27 W7K NAN CAX SING N N 28 W7K CAX OAD DOUB N N 29 W7K OAF H1 SING N N 30 W7K NAO H2 SING N N 31 W7K CAM H4 SING N N 32 W7K CAM H5 SING N N 33 W7K CAL H6 SING N N 34 W7K CAL H7 SING N N 35 W7K CAJ H8 SING N N 36 W7K CAH H9 SING N N 37 W7K CAG H10 SING N N 38 W7K CAA H11 SING N N 39 W7K CAA H12 SING N N 40 W7K CAA H13 SING N N 41 W7K CAI H14 SING N N 42 W7K CAK H15 SING N N 43 W7K CAB H16 SING N N 44 W7K CAB H17 SING N N 45 W7K CAB H18 SING N N 46 W7K NAN H19 SING N N 47 # 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 W7K SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)cc2cc3OC" W7K InChI InChI 1.03 "InChI=1S/C19H18N2O6/c1-26-13-5-3-10-7-11(15(27-2)9-12(10)8-13)4-6-14-16(18(23)24)20-19(25)21-17(14)22/h3,5,7-9H,4,6H2,1-2H3,(H,23,24)(H2,20,21,22,25)" W7K InChIKey InChI 1.03 ZWWHFNCLURKBGD-UHFFFAOYSA-N W7K SMILES_CANONICAL CACTVS 3.370 "COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)c(OC)cc2c1" W7K SMILES CACTVS 3.370 "COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)c(OC)cc2c1" W7K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2cc(c(cc2c1)OC)CCC3=C(NC(=O)NC3=O)C(=O)O" W7K SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2cc(c(cc2c1)OC)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 W7K "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(3,6-dimethoxynaphthalen-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 W7K "Create component" 2013-03-13 PDBJ W7K "Initial release" 2014-03-05 RCSB #