data_W7P
# 
_chem_comp.id                                    W7P 
_chem_comp.name                                  "5-[2-(4-carboxyphenyl)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                               "C14 H12 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                        304.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W7P 
_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        3W7P 
_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 
W7P OAB OAB O 0 1 N N N 4.098  14.928 14.497 -2.955 -3.203 0.138  OAB W7P 1  
W7P CAP CAP C 0 1 N N N 5.341  14.827 14.316 -2.203 -2.087 0.187  CAP W7P 2  
W7P OAF OAF O 0 1 N N N 6.093  15.799 14.217 -0.995 -2.172 0.274  OAF W7P 3  
W7P CAT CAT C 0 1 N N N 5.910  13.477 14.228 -2.849 -0.754 0.135  CAT W7P 4  
W7P NAM NAM N 0 1 N N N 5.429  12.622 15.281 -4.206 -0.648 -0.088 NAM W7P 5  
W7P CAU CAU C 0 1 N N N 5.819  11.290 15.289 -4.810 0.551  -0.138 CAU W7P 6  
W7P OAC OAC O 0 1 N N N 5.396  10.482 16.139 -6.009 0.601  -0.337 OAC W7P 7  
W7P NAN NAN N 0 1 N N N 6.633  10.847 14.278 -4.126 1.696  0.025  NAN W7P 8  
W7P CAV CAV C 0 1 N N N 7.149  11.667 13.283 -2.795 1.671  0.248  CAV W7P 9  
W7P OAD OAD O 0 1 N N N 7.913  11.140 12.483 -2.173 2.706  0.396  OAD W7P 10 
W7P CAS CAS C 0 1 N N N 6.754  13.021 13.251 -2.112 0.373  0.312  CAS W7P 11 
W7P CAL CAL C 0 1 N N N 7.258  13.891 12.115 -0.627 0.294  0.558  CAL W7P 12 
W7P CAK CAK C 0 1 N N N 6.532  13.401 10.782 0.116  0.367  -0.777 CAK W7P 13 
W7P CAQ CAQ C 0 1 Y N N 5.100  13.634 10.820 1.600  0.288  -0.531 CAQ W7P 14 
W7P CAG CAG C 0 1 Y N N 4.735  14.930 10.694 2.326  1.446  -0.320 CAG W7P 15 
W7P CAI CAI C 0 1 Y N N 3.411  15.283 10.730 3.686  1.381  -0.094 CAI W7P 16 
W7P CAR CAR C 0 1 Y N N 2.449  14.434 10.936 4.328  0.141  -0.079 CAR W7P 17 
W7P CAO CAO C 0 1 N N N 1.114  15.028 10.952 5.784  0.063  0.163  CAO W7P 18 
W7P OAE OAE O 0 1 N N N 0.817  16.303 10.989 6.424  1.079  0.349  OAE W7P 19 
W7P OAA OAA O 0 1 N N N 0.204  14.244 11.019 6.401  -1.134 0.177  OAA W7P 20 
W7P CAJ CAJ C 0 1 Y N N 2.708  13.040 11.063 3.589  -1.024 -0.293 CAJ W7P 21 
W7P CAH CAH C 0 1 Y N N 4.128  12.675 11.059 2.230  -0.944 -0.512 CAH W7P 22 
W7P H1  H1  H 0 1 N N N 3.858  15.846 14.541 -2.488 -4.049 0.175  H1  W7P 23 
W7P H2  H2  H 0 1 N N N 6.869  9.876  14.256 -4.591 2.546  -0.017 H2  W7P 24 
W7P H4  H4  H 0 1 N N N 8.348  13.781 12.012 -0.319 1.125  1.192  H4  W7P 25 
W7P H5  H5  H 0 1 N N N 7.013  14.945 12.311 -0.391 -0.648 1.054  H5  W7P 26 
W7P H6  H6  H 0 1 N N N 6.712  12.323 10.656 -0.193 -0.464 -1.411 H6  W7P 27 
W7P H7  H7  H 0 1 N N N 6.957  13.946 9.926  -0.121 1.309  -1.273 H7  W7P 28 
W7P H8  H8  H 0 1 N N N 5.491  15.691 10.564 1.828  2.404  -0.332 H8  W7P 29 
W7P H9  H9  H 0 1 N N N 3.154  16.321 10.579 4.251  2.286  0.070  H9  W7P 30 
W7P H10 H10 H 0 1 N N N -0.617 14.717 11.091 7.354  -1.135 0.339  H10 W7P 31 
W7P H11 H11 H 0 1 N N N 1.919  12.308 11.155 4.081  -1.986 -0.282 H11 W7P 32 
W7P H12 H12 H 0 1 N N N 4.419  11.651 11.244 1.656  -1.845 -0.673 H12 W7P 33 
W7P H13 H13 H 0 1 N N N 4.825  12.981 15.993 -4.733 -1.453 -0.210 H13 W7P 34 
# 
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 
W7P CAG CAI DOUB Y N 1  
W7P CAG CAQ SING Y N 2  
W7P CAI CAR SING Y N 3  
W7P CAK CAQ SING N N 4  
W7P CAK CAL SING N N 5  
W7P CAQ CAH DOUB Y N 6  
W7P CAR CAO SING N N 7  
W7P CAR CAJ DOUB Y N 8  
W7P CAO OAE DOUB N N 9  
W7P CAO OAA SING N N 10 
W7P CAH CAJ SING Y N 11 
W7P CAL CAS SING N N 12 
W7P OAD CAV DOUB N N 13 
W7P CAS CAV SING N N 14 
W7P CAS CAT DOUB N N 15 
W7P CAV NAN SING N N 16 
W7P OAF CAP DOUB N N 17 
W7P CAT CAP SING N N 18 
W7P CAT NAM SING N N 19 
W7P NAN CAU SING N N 20 
W7P CAP OAB SING N N 21 
W7P NAM CAU SING N N 22 
W7P CAU OAC DOUB N N 23 
W7P OAB H1  SING N N 24 
W7P NAN H2  SING N N 25 
W7P CAL H4  SING N N 26 
W7P CAL H5  SING N N 27 
W7P CAK H6  SING N N 28 
W7P CAK H7  SING N N 29 
W7P CAG H8  SING N N 30 
W7P CAI H9  SING N N 31 
W7P OAA H10 SING N N 32 
W7P CAJ H11 SING N N 33 
W7P CAH H12 SING N N 34 
W7P NAM H13 SING N N 35 
# 
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 
W7P SMILES           ACDLabs              12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O)cc2"                                                                                           
W7P InChI            InChI                1.03  "InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22)" 
W7P InChIKey         InChI                1.03  PNLOMGJPSAQPET-UHFFFAOYSA-N                                                                                                             
W7P SMILES_CANONICAL CACTVS               3.370 "OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(=O)NC(=O)N1"                                                                                           
W7P SMILES           CACTVS               3.370 "OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(=O)NC(=O)N1"                                                                                           
W7P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)C(=O)O"                                                                                             
W7P SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCC2=C(NC(=O)NC2=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 
W7P "SYSTEMATIC NAME" ACDLabs              12.01 "5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" 
W7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(4-carboxyphenyl)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 
W7P "Create component" 2013-03-13 PDBJ 
W7P "Initial release"  2014-03-05 RCSB 
# 
