data_W7H # _chem_comp.id W7H _chem_comp.name "5-[2-(naphthalen-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 "C17 H14 N2 O4" _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 310.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7H _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 3W7H _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 W7H OAA OAA O 0 1 N N N 5.131 17.388 14.653 -3.360 -3.076 0.216 OAA W7H 1 W7H CAP CAP C 0 1 N N N 6.359 17.291 14.528 -2.482 -2.056 0.238 CAP W7H 2 W7H OAD OAD O 0 1 N N N 7.124 18.250 14.452 -1.292 -2.280 0.327 OAD W7H 3 W7H CAS CAS C 0 1 N N N 6.901 15.893 14.479 -2.968 -0.658 0.152 CAS W7H 4 W7H NAN NAN N 0 1 N N N 6.323 15.053 15.469 -4.302 -0.398 -0.074 NAN W7H 5 W7H CAT CAT C 0 1 N N N 6.685 13.738 15.581 -4.762 0.862 -0.154 CAT W7H 6 W7H OAB OAB O 0 1 N N N 6.136 13.023 16.417 -5.947 1.048 -0.355 OAB W7H 7 W7H NAO NAO N 0 1 N N N 7.587 13.281 14.652 -3.947 1.923 -0.019 NAO W7H 8 W7H CAU CAU C 0 1 N N N 8.092 14.019 13.563 -2.628 1.747 0.204 CAU W7H 9 W7H OAC OAC O 0 1 N N N 8.933 13.526 12.788 -1.888 2.705 0.328 OAC W7H 10 W7H CAR CAR C 0 1 N N N 7.755 15.408 13.546 -2.102 0.379 0.301 CAR W7H 11 W7H CAM CAM C 0 1 N N N 8.244 16.199 12.499 -0.637 0.132 0.550 CAM W7H 12 W7H CAL CAL C 0 1 N N N 7.543 15.797 11.101 0.106 0.085 -0.786 CAL W7H 13 W7H CAQ CAQ C 0 1 Y N N 6.264 16.431 11.008 1.572 -0.163 -0.538 CAQ W7H 14 W7H CAK CAK C 0 1 Y N N 6.071 17.599 10.263 2.410 0.895 -0.359 CAK W7H 15 W7H CAW CAW C 0 1 Y N N 4.763 18.211 10.247 3.776 0.668 -0.126 CAW W7H 16 W7H CAI CAI C 0 1 Y N N 4.543 19.387 9.524 4.672 1.735 0.063 CAI W7H 17 W7H CAF CAF C 0 1 Y N N 3.294 19.987 9.545 5.989 1.476 0.287 CAF W7H 18 W7H CAE CAE C 0 1 Y N N 2.199 19.449 10.221 6.467 0.167 0.330 CAE W7H 19 W7H CAH CAH C 0 1 Y N N 2.377 18.250 10.905 5.629 -0.890 0.150 CAH W7H 20 W7H CAV CAV C 0 1 Y N N 3.680 17.666 10.938 4.262 -0.663 -0.082 CAV W7H 21 W7H CAJ CAJ C 0 1 Y N N 3.889 16.488 11.640 3.367 -1.730 -0.271 CAJ W7H 22 W7H CAG CAG C 0 1 Y N N 5.151 15.875 11.665 2.048 -1.471 -0.489 CAG W7H 23 W7H H1 H1 H 0 1 N N N 4.886 18.306 14.680 -2.996 -3.970 0.274 H1 W7H 24 W7H H2 H2 H 0 1 N N N 7.914 12.342 14.758 -4.310 2.820 -0.083 H2 W7H 25 W7H H4 H4 H 0 1 N N N 9.331 16.052 12.413 -0.231 0.937 1.163 H4 W7H 26 W7H H5 H5 H 0 1 N N N 8.033 17.256 12.717 -0.512 -0.819 1.069 H5 W7H 27 W7H H6 H6 H 0 1 N N N 7.415 14.705 11.056 -0.299 -0.720 -1.400 H6 W7H 28 W7H H7 H7 H 0 1 N N N 8.177 16.127 10.265 -0.019 1.035 -1.306 H7 W7H 29 W7H H8 H8 H 0 1 N N N 6.888 18.037 9.708 2.026 1.904 -0.396 H8 W7H 30 W7H H9 H9 H 0 1 N N N 5.345 19.827 8.950 4.317 2.754 0.032 H9 W7H 31 W7H H10 H10 H 0 1 N N N 3.162 20.917 9.012 6.675 2.297 0.432 H10 W7H 32 W7H H11 H11 H 0 1 N N N 1.241 19.948 10.214 7.517 -0.010 0.508 H11 W7H 33 W7H H12 H12 H 0 1 N N N 1.546 17.771 11.401 6.014 -1.899 0.185 H12 W7H 34 W7H H13 H13 H 0 1 N N N 3.068 16.036 12.176 3.723 -2.749 -0.240 H13 W7H 35 W7H H14 H14 H 0 1 N N N 5.272 14.948 12.205 1.362 -2.293 -0.630 H14 W7H 36 W7H H15 H15 H 0 1 N N N 5.640 15.429 16.095 -4.921 -1.138 -0.177 H15 W7H 37 # 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 W7H CAI CAF DOUB Y N 1 W7H CAI CAW SING Y N 2 W7H CAF CAE SING Y N 3 W7H CAE CAH DOUB Y N 4 W7H CAW CAK DOUB Y N 5 W7H CAW CAV SING Y N 6 W7H CAK CAQ SING Y N 7 W7H CAH CAV SING Y N 8 W7H CAV CAJ DOUB Y N 9 W7H CAQ CAL SING N N 10 W7H CAQ CAG DOUB Y N 11 W7H CAL CAM SING N N 12 W7H CAJ CAG SING Y N 13 W7H CAM CAR SING N N 14 W7H OAC CAU DOUB N N 15 W7H CAR CAU SING N N 16 W7H CAR CAS DOUB N N 17 W7H CAU NAO SING N N 18 W7H OAD CAP DOUB N N 19 W7H CAS CAP SING N N 20 W7H CAS NAN SING N N 21 W7H CAP OAA SING N N 22 W7H NAO CAT SING N N 23 W7H NAN CAT SING N N 24 W7H CAT OAB DOUB N N 25 W7H OAA H1 SING N N 26 W7H NAO H2 SING N N 27 W7H CAM H4 SING N N 28 W7H CAM H5 SING N N 29 W7H CAL H6 SING N N 30 W7H CAL H7 SING N N 31 W7H CAK H8 SING N N 32 W7H CAI H9 SING N N 33 W7H CAF H10 SING N N 34 W7H CAE H11 SING N N 35 W7H CAH H12 SING N N 36 W7H CAJ H13 SING N N 37 W7H CAG H14 SING N N 38 W7H NAN H15 SING N N 39 # 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 W7H SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3" W7H InChI InChI 1.03 "InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,6,8H2,(H,21,22)(H2,18,19,20,23)" W7H InChIKey InChI 1.03 KSYLGIQAFNZWOO-UHFFFAOYSA-N W7H SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)NC(=O)N1" W7H SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)NC(=O)N1" W7H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O" W7H SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)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 W7H "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(2-naphthalen-2-ylethyl)-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 W7H "Create component" 2013-03-12 PDBJ W7H "Initial release" 2014-03-05 RCSB #