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 
# 
