data_JDB # _chem_comp.id JDB _chem_comp.name "5-[2-(7-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 2013-02-27 _chem_comp.pdbx_modified_date 2014-02-21 _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 JDB _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 4JDB _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 JDB OAJ OAJ O 0 1 N N N -5.212 -17.366 14.608 -4.315 -2.881 0.348 OAJ JDB 1 JDB CAI CAI C 0 1 N N N -6.441 -17.215 14.480 -3.344 -1.947 0.319 CAI JDB 2 JDB OAK OAK O 0 1 N N N -7.200 -18.201 14.444 -2.179 -2.280 0.394 OAK JDB 3 JDB C4 C4 C 0 1 N N N -6.971 -15.869 14.462 -3.699 -0.513 0.196 C4 JDB 4 JDB N3 N3 N 0 1 N N N -6.431 -15.035 15.509 -5.008 -0.136 -0.014 N3 JDB 5 JDB C2 C2 C 0 1 N N N -6.763 -13.695 15.609 -5.349 1.158 -0.128 C2 JDB 6 JDB O2 O2 O 0 1 N N N -6.251 -12.992 16.486 -6.516 1.449 -0.313 O2 JDB 7 JDB N1 N1 N 0 1 N N N -7.630 -13.214 14.656 -4.436 2.141 -0.044 N1 JDB 8 JDB C6 C6 C 0 1 N N N -8.120 -13.958 13.549 -3.135 1.849 0.161 C6 JDB 9 JDB O6 O6 O 0 1 N N N -8.887 -13.398 12.731 -2.306 2.736 0.238 O6 JDB 10 JDB C5 C5 C 0 1 N N N -7.783 -15.338 13.489 -2.737 0.442 0.294 C5 JDB 11 JDB CAL CAL C 0 1 N N N -8.239 -16.131 12.422 -1.296 0.065 0.524 CAL JDB 12 JDB CAM CAM C 0 1 N N N -7.599 -15.643 11.085 -0.590 -0.094 -0.824 CAM JDB 13 JDB CAN CAN C 0 1 Y N N -6.304 -16.251 10.992 0.851 -0.471 -0.594 CAN JDB 14 JDB CAS CAS C 0 1 Y N N -6.046 -17.411 10.238 1.788 0.508 -0.466 CAS JDB 15 JDB CAR CAR C 0 1 Y N N -4.767 -18.015 10.197 3.132 0.161 -0.252 CAR JDB 16 JDB CAT CAT C 0 1 Y N N -4.514 -19.184 9.445 4.126 1.144 -0.115 CAT JDB 17 JDB CAW CAW C 0 1 Y N N -3.221 -19.755 9.445 5.423 0.768 0.094 CAW JDB 18 JDB OAX OAX O 0 1 N N N -2.944 -20.859 8.702 6.383 1.720 0.227 OAX JDB 19 JDB CAY CAY C 0 1 N N N -3.650 -20.876 7.421 7.721 1.267 0.443 CAY JDB 20 JDB CAV CAV C 0 1 Y N N -2.169 -19.221 10.211 5.775 -0.583 0.172 CAV JDB 21 JDB CAU CAU C 0 1 Y N N -2.424 -18.093 10.926 4.837 -1.558 0.043 CAU JDB 22 JDB CAQ CAQ C 0 1 Y N N -3.717 -17.511 10.931 3.492 -1.209 -0.171 CAQ JDB 23 JDB CAP CAP C 0 1 Y N N -3.933 -16.349 11.668 2.497 -2.191 -0.308 CAP JDB 24 JDB CAO CAO C 0 1 Y N N -5.204 -15.716 11.695 1.204 -1.816 -0.510 CAO JDB 25 JDB H1 H1 H 0 1 N N N -5.011 -18.293 14.665 -4.035 -3.803 0.429 H1 JDB 26 JDB H2 H2 H 0 1 N N N -7.939 -12.268 14.749 -4.714 3.066 -0.131 H2 JDB 27 JDB H4 H4 H 0 1 N N N -9.334 -16.053 12.352 -0.804 0.847 1.102 H4 JDB 28 JDB H5 H5 H 0 1 N N N -7.957 -17.179 12.600 -1.250 -0.876 1.072 H5 JDB 29 JDB H6 H6 H 0 1 N N N -7.502 -14.547 11.091 -1.082 -0.876 -1.402 H6 JDB 30 JDB H7 H7 H 0 1 N N N -8.223 -15.951 10.233 -0.637 0.847 -1.372 H7 JDB 31 JDB H8 H8 H 0 1 N N N -6.851 -17.855 9.672 1.499 1.547 -0.530 H8 JDB 32 JDB H9 H9 H 0 1 N N N -5.307 -19.640 8.871 3.867 2.190 -0.174 H9 JDB 33 JDB H10 H10 H 0 1 N N N -3.386 -21.790 6.868 7.762 0.679 1.360 H10 JDB 34 JDB H11 H11 H 0 1 N N N -4.735 -20.857 7.600 8.035 0.649 -0.399 H11 JDB 35 JDB H12 H12 H 0 1 N N N -3.360 -19.994 6.831 8.386 2.126 0.531 H12 JDB 36 JDB H13 H13 H 0 1 N N N -1.196 -19.689 10.230 6.807 -0.855 0.338 H13 JDB 37 JDB H14 H14 H 0 1 N N N -1.631 -17.634 11.498 5.123 -2.598 0.105 H14 JDB 38 JDB H15 H15 H 0 1 N N N -3.117 -15.920 12.231 2.756 -3.237 -0.249 H15 JDB 39 JDB H16 H16 H 0 1 N N N -5.331 -14.807 12.265 0.440 -2.573 -0.610 H16 JDB 40 JDB H17 H17 H 0 1 N N N -5.803 -15.434 16.177 -5.695 -0.817 -0.081 H17 JDB 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 JDB CAY OAX SING N N 1 JDB OAX CAW SING N N 2 JDB CAW CAT DOUB Y N 3 JDB CAW CAV SING Y N 4 JDB CAT CAR SING Y N 5 JDB CAR CAS DOUB Y N 6 JDB CAR CAQ SING Y N 7 JDB CAV CAU DOUB Y N 8 JDB CAS CAN SING Y N 9 JDB CAU CAQ SING Y N 10 JDB CAQ CAP DOUB Y N 11 JDB CAN CAM SING N N 12 JDB CAN CAO DOUB Y N 13 JDB CAM CAL SING N N 14 JDB CAP CAO SING Y N 15 JDB CAL C5 SING N N 16 JDB O6 C6 DOUB N N 17 JDB C5 C6 SING N N 18 JDB C5 C4 DOUB N N 19 JDB C6 N1 SING N N 20 JDB OAK CAI DOUB N N 21 JDB C4 CAI SING N N 22 JDB C4 N3 SING N N 23 JDB CAI OAJ SING N N 24 JDB N1 C2 SING N N 25 JDB N3 C2 SING N N 26 JDB C2 O2 DOUB N N 27 JDB OAJ H1 SING N N 28 JDB N1 H2 SING N N 29 JDB CAL H4 SING N N 30 JDB CAL H5 SING N N 31 JDB CAM H6 SING N N 32 JDB CAM H7 SING N N 33 JDB CAS H8 SING N N 34 JDB CAT H9 SING N N 35 JDB CAY H10 SING N N 36 JDB CAY H11 SING N N 37 JDB CAY H12 SING N N 38 JDB CAV H13 SING N N 39 JDB CAU H14 SING N N 40 JDB CAP H15 SING N N 41 JDB CAO H16 SING N N 42 JDB N3 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 JDB SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc(OC)ccc2cc3" JDB InChI InChI 1.03 "InChI=1S/C18H16N2O5/c1-25-13-6-5-11-4-2-10(8-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24)" JDB InChIKey InChI 1.03 BIZXBPHEWFJZCA-UHFFFAOYSA-N JDB SMILES_CANONICAL CACTVS 3.370 "COc1ccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc2c1" JDB SMILES CACTVS 3.370 "COc1ccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc2c1" JDB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O" JDB SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2ccc(cc2c1)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 JDB "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" JDB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(7-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 JDB "Create component" 2013-02-27 PDBJ JDB "Initial release" 2014-02-26 RCSB #