data_W7J # _chem_comp.id W7J _chem_comp.name "5-[2-(6-carboxynaphthalen-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 H14 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-12 _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 354.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7J _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 3W7J _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 W7J OAJ OAJ O 0 1 N N N -4.934 17.320 -14.587 1.800 -2.037 -0.249 OAJ W7J 1 W7J CAI CAI C 0 1 N N N -6.148 17.240 -14.499 3.011 -2.090 -0.184 CAI W7J 2 W7J OAK OAK O 0 1 N N N -6.916 18.220 -14.388 3.631 -3.285 -0.144 OAK W7J 3 W7J C4 C4 C 0 1 N N N -6.700 15.865 -14.480 3.807 -0.841 -0.156 C4 W7J 4 W7J N3 N3 N 0 1 N N N -6.224 15.040 -15.514 5.171 -0.889 0.041 N3 W7J 5 W7J C2 C2 C 0 1 N N N -6.623 13.721 -15.613 5.910 0.232 0.069 C2 W7J 6 W7J O2 O2 O 0 1 N N N -6.123 12.952 -16.454 7.110 0.146 0.245 O2 W7J 7 W7J N1 N1 N 0 1 N N N -7.476 13.285 -14.695 5.358 1.448 -0.093 N1 W7J 8 W7J C6 C6 C 0 1 N N N -8.067 14.069 -13.669 4.030 1.574 -0.290 C6 W7J 9 W7J O6 O6 O 0 1 N N N -8.843 13.551 -12.868 3.528 2.673 -0.437 O6 W7J 10 W7J C5 C5 C 0 1 N N N -7.648 15.403 -13.597 3.201 0.363 -0.330 C5 W7J 11 W7J CAL CAL C 0 1 N N N -8.156 16.175 -12.497 1.714 0.452 -0.554 CAL W7J 12 W7J CAM CAM C 0 1 N N N -7.511 15.878 -11.019 1.005 0.619 0.792 CAM W7J 13 W7J CAN CAN C 0 1 Y N N -6.273 16.616 -10.797 -0.483 0.709 0.568 CAN W7J 14 W7J CAO CAO C 0 1 Y N N -6.156 17.750 -9.961 -1.231 -0.429 0.569 CAO W7J 15 W7J CAP CAP C 0 1 Y N N -4.853 18.360 -9.903 -2.618 -0.351 0.362 CAP W7J 16 W7J CAT CAT C 0 1 Y N N -4.647 19.543 -9.253 -3.417 -1.509 0.358 CAT W7J 17 W7J CAU CAU C 0 1 Y N N -3.357 20.090 -9.215 -4.756 -1.410 0.156 CAU W7J 18 W7J CAV CAV C 0 1 Y N N -2.261 19.553 -9.910 -5.363 -0.158 -0.052 CAV W7J 19 W7J CAX CAX C 0 1 N N N -0.929 20.127 -9.845 -6.821 -0.078 -0.270 CAX W7J 20 W7J OAZ OAZ O 0 1 N N N -0.789 21.003 -8.939 -7.565 -1.202 -0.269 OAZ W7J 21 W7J OAY OAY O 0 1 N N N 0.000 19.890 -10.712 -7.350 1.000 -0.450 OAY W7J 22 W7J CAW CAW C 0 1 Y N N -2.450 18.447 -10.597 -4.603 1.000 -0.054 CAW W7J 23 W7J CAQ CAQ C 0 1 Y N N -3.765 17.899 -10.637 -3.218 0.917 0.154 CAQ W7J 24 W7J CAR CAR C 0 1 Y N N -3.845 16.778 -11.323 -2.413 2.070 0.160 CAR W7J 25 W7J CAS CAS C 0 1 Y N N -5.109 16.190 -11.433 -1.073 1.955 0.369 CAS W7J 26 W7J H1 H1 H 0 1 N N N -6.408 19.022 -14.384 3.070 -4.072 -0.169 H1 W7J 27 W7J H2 H2 H 0 1 N N N -7.725 12.317 -14.729 5.919 2.239 -0.067 H2 W7J 28 W7J H4 H4 H 0 1 N N N -7.982 17.236 -12.728 1.493 1.310 -1.189 H4 W7J 29 W7J H5 H5 H 0 1 N N N -9.238 15.987 -12.431 1.363 -0.459 -1.038 H5 W7J 30 W7J H6 H6 H 0 1 N N N -8.240 16.171 -10.249 1.225 -0.238 1.428 H6 W7J 31 W7J H7 H7 H 0 1 N N N -7.301 14.802 -10.934 1.355 1.531 1.276 H7 W7J 32 W7J H8 H8 H 0 1 N N N -6.994 18.136 -9.399 -0.759 -1.388 0.729 H8 W7J 33 W7J H9 H9 H 0 1 N N N -5.470 20.052 -8.773 -2.965 -2.477 0.516 H9 W7J 34 W7J H10 H10 H 0 1 N N N -3.197 20.975 -8.617 -5.362 -2.304 0.154 H10 W7J 35 W7J H11 H11 H 0 1 N N N 0.064 21.412 -9.023 -8.515 -1.099 -0.416 H11 W7J 36 W7J H12 H12 H 0 1 N N N -1.632 17.968 -11.116 -5.073 1.960 -0.213 H12 W7J 37 W7J H13 H13 H 0 1 N N N -2.974 16.333 -11.780 -2.856 3.043 0.003 H13 W7J 38 W7J H14 H14 H 0 1 N N N -5.191 15.323 -12.072 -0.457 2.842 0.373 H14 W7J 39 W7J H15 H15 H 0 1 N N N -5.587 15.414 -16.188 5.604 -1.748 0.162 H15 W7J 40 # 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 W7J O2 C2 DOUB N N 1 W7J C2 N3 SING N N 2 W7J C2 N1 SING N N 3 W7J N3 C4 SING N N 4 W7J N1 C6 SING N N 5 W7J OAJ CAI DOUB N N 6 W7J CAI C4 SING N N 7 W7J CAI OAK SING N N 8 W7J C4 C5 DOUB N N 9 W7J C6 C5 SING N N 10 W7J C6 O6 DOUB N N 11 W7J C5 CAL SING N N 12 W7J CAL CAM SING N N 13 W7J CAS CAR DOUB Y N 14 W7J CAS CAN SING Y N 15 W7J CAR CAQ SING Y N 16 W7J CAM CAN SING N N 17 W7J CAN CAO DOUB Y N 18 W7J OAY CAX DOUB N N 19 W7J CAQ CAW DOUB Y N 20 W7J CAQ CAP SING Y N 21 W7J CAW CAV SING Y N 22 W7J CAO CAP SING Y N 23 W7J CAV CAX SING N N 24 W7J CAV CAU DOUB Y N 25 W7J CAP CAT DOUB Y N 26 W7J CAX OAZ SING N N 27 W7J CAT CAU SING Y N 28 W7J OAK H1 SING N N 29 W7J N1 H2 SING N N 30 W7J CAL H4 SING N N 31 W7J CAL H5 SING N N 32 W7J CAM H6 SING N N 33 W7J CAM H7 SING N N 34 W7J CAO H8 SING N N 35 W7J CAT H9 SING N N 36 W7J CAU H10 SING N N 37 W7J OAZ H11 SING N N 38 W7J CAW H12 SING N N 39 W7J CAR H13 SING N N 40 W7J CAS H14 SING N N 41 W7J N3 H15 SING N N 42 # 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 W7J SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)O)cc2cc3" W7J InChI InChI 1.03 "InChI=1S/C18H14N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)6-2-9-1-3-11-8-12(16(22)23)5-4-10(11)7-9/h1,3-5,7-8H,2,6H2,(H,22,23)(H,24,25)(H2,19,20,21,26)" W7J InChIKey InChI 1.03 YHAXTIUEVFSNHJ-UHFFFAOYSA-N W7J SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1" W7J SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1" W7J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cc(ccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)O" W7J SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cc(ccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)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 W7J "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(6-carboxynaphthalen-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 W7J "Create component" 2013-03-12 PDBJ W7J "Initial release" 2014-03-05 RCSB #