data_W7F
# 
_chem_comp.id                                    W7F 
_chem_comp.name                                  "5-[2-(7-methoxynaphthalen-1-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                     2013-03-12 
_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                        340.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W7F 
_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        3W7E 
_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 
W7F OAB OAB O 0 1 N N N 4.988 17.294 14.538 -0.300 -1.521 0.532  OAB W7F 1  
W7F CAQ CAQ C 0 1 N N N 6.208 17.275 14.454 -1.455 -1.862 0.378  CAQ W7F 2  
W7F OAE OAE O 0 1 N N N 6.963 18.242 14.584 -1.777 -3.169 0.374  OAE W7F 3  
W7F CAT CAT C 0 1 N N N 6.783 15.878 14.458 -2.512 -0.838 0.199  CAT W7F 4  
W7F NAN NAN N 0 1 N N N 6.389 15.086 15.582 -3.806 -1.217 -0.086 NAN W7F 5  
W7F CAV CAV C 0 1 N N N 6.795 13.757 15.678 -4.778 -0.304 -0.252 CAV W7F 6  
W7F OAC OAC O 0 1 N N N 6.389 13.027 16.570 -5.906 -0.680 -0.502 OAC W7F 7  
W7F NAO NAO N 0 1 N N N 7.674 13.297 14.705 -4.536 1.015  -0.146 NAO W7F 8  
W7F CAW CAW C 0 1 N N N 8.146 14.106 13.637 -3.293 1.461  0.132  CAW W7F 9  
W7F OAD OAD O 0 1 N N N 8.954 13.594 12.836 -3.071 2.654  0.228  OAD W7F 10 
W7F CAU CAU C 0 1 N N N 7.600 15.424 13.510 -2.215 0.483  0.322  CAU W7F 11 
W7F CAM CAM C 0 1 N N N 7.965 16.199 12.367 -0.811 0.932  0.635  CAM W7F 12 
W7F CAL CAL C 0 1 N N N 7.313 15.635 11.028 -0.093 1.301  -0.665 CAL W7F 13 
W7F CAS CAS C 0 1 Y N N 7.475 16.738 10.007 1.311  1.751  -0.352 CAS W7F 14 
W7F CAY CAY C 0 1 Y N N 6.454 17.763 9.863  2.341  0.804  -0.211 CAY W7F 15 
W7F CAK CAK C 0 1 Y N N 5.274 17.670 10.568 2.093  -0.570 -0.357 CAK W7F 16 
W7F CAR CAR C 0 1 Y N N 4.313 18.659 10.416 3.118  -1.461 -0.213 CAR W7F 17 
W7F OAP OAP O 0 1 N N N 3.127 18.615 11.179 2.876  -2.790 -0.354 OAP W7F 18 
W7F CAA CAA C 0 1 N N N 2.756 17.625 12.208 3.989  -3.673 -0.192 CAA W7F 19 
W7F CAH CAH C 0 1 Y N N 4.618 19.663 9.488  4.414  -1.022 0.077  CAH W7F 20 
W7F CAJ CAJ C 0 1 Y N N 5.734 19.779 8.776  4.687  0.302  0.224  CAJ W7F 21 
W7F CAX CAX C 0 1 Y N N 6.718 18.808 8.935  3.656  1.247  0.083  CAX W7F 22 
W7F CAI CAI C 0 1 Y N N 7.914 18.864 8.177  3.903  2.622  0.228  CAI W7F 23 
W7F CAF CAF C 0 1 Y N N 8.918 17.891 8.259  2.881  3.509  0.085  CAF W7F 24 
W7F CAG CAG C 0 1 Y N N 8.652 16.858 9.231  1.590  3.075  -0.211 CAG W7F 25 
W7F H1  H1  H 0 1 N N N 6.451 19.022 14.763 -1.053 -3.800 0.494  H1  W7F 26 
W7F H2  H2  H 0 1 N N N 7.990 12.350 14.759 -5.259 1.649  -0.271 H2  W7F 27 
W7F H4  H4  H 0 1 N N N 9.060 16.183 12.262 -0.846 1.802  1.290  H4  W7F 28 
W7F H5  H5  H 0 1 N N N 7.626 17.235 12.518 -0.273 0.124  1.131  H5  W7F 29 
W7F H6  H6  H 0 1 N N N 6.248 15.409 11.184 -0.058 0.431  -1.321 H6  W7F 30 
W7F H7  H7  H 0 1 N N N 7.837 14.726 10.698 -0.631 2.109  -1.161 H7  W7F 31 
W7F H8  H8  H 0 1 N N N 5.099 16.836 11.232 1.096  -0.921 -0.581 H8  W7F 32 
W7F H9  H9  H 0 1 N N N 1.765 17.873 12.615 4.403  -3.555 0.809  H9  W7F 33 
W7F H10 H10 H 0 1 N N N 2.727 16.622 11.758 3.658  -4.702 -0.330 H10 W7F 34 
W7F H11 H11 H 0 1 N N N 3.500 17.642 13.018 4.752  -3.434 -0.932 H11 W7F 35 
W7F H12 H12 H 0 1 N N N 3.866 20.423 9.335  5.209  -1.745 0.186  H12 W7F 36 
W7F H13 H13 H 0 1 N N N 5.873 20.604 8.093  5.693  0.627  0.448  H13 W7F 37 
W7F H14 H14 H 0 1 N N N 8.058 19.696 7.504  4.898  2.974  0.457  H14 W7F 38 
W7F H15 H15 H 0 1 N N N 9.810 17.912 7.650  3.074  4.566  0.196  H15 W7F 39 
W7F H16 H16 H 0 1 N N N 9.418 16.111 9.379  0.797  3.800  -0.319 H16 W7F 40 
W7F H17 H17 H 0 1 N N N 5.821 15.487 16.300 -4.019 -2.159 -0.170 H17 W7F 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 
W7F CAI CAF DOUB Y N 1  
W7F CAI CAX SING Y N 2  
W7F CAF CAG SING Y N 3  
W7F CAJ CAX DOUB Y N 4  
W7F CAJ CAH SING Y N 5  
W7F CAX CAY SING Y N 6  
W7F CAG CAS DOUB Y N 7  
W7F CAH CAR DOUB Y N 8  
W7F CAY CAS SING Y N 9  
W7F CAY CAK DOUB Y N 10 
W7F CAS CAL SING N N 11 
W7F CAR CAK SING Y N 12 
W7F CAR OAP SING N N 13 
W7F CAL CAM SING N N 14 
W7F OAP CAA SING N N 15 
W7F CAM CAU SING N N 16 
W7F OAD CAW DOUB N N 17 
W7F CAU CAW SING N N 18 
W7F CAU CAT DOUB N N 19 
W7F CAW NAO SING N N 20 
W7F CAQ CAT SING N N 21 
W7F CAQ OAB DOUB N N 22 
W7F CAQ OAE SING N N 23 
W7F CAT NAN SING N N 24 
W7F NAO CAV SING N N 25 
W7F NAN CAV SING N N 26 
W7F CAV OAC DOUB N N 27 
W7F OAE H1  SING N N 28 
W7F NAO H2  SING N N 29 
W7F CAM H4  SING N N 30 
W7F CAM H5  SING N N 31 
W7F CAL H6  SING N N 32 
W7F CAL H7  SING N N 33 
W7F CAK H8  SING N N 34 
W7F CAA H9  SING N N 35 
W7F CAA H10 SING N N 36 
W7F CAA H11 SING N N 37 
W7F CAH H12 SING N N 38 
W7F CAJ H13 SING N N 39 
W7F CAI H14 SING N N 40 
W7F CAF H15 SING N N 41 
W7F CAG H16 SING N N 42 
W7F NAN 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 
W7F SMILES           ACDLabs              12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2cc(OC)ccc2ccc3"                                                                                                 
W7F InChI            InChI                1.03  "InChI=1S/C18H16N2O5/c1-25-12-7-5-10-3-2-4-11(14(10)9-12)6-8-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)" 
W7F InChIKey         InChI                1.03  YMSWTHCRKDTGCQ-UHFFFAOYSA-N                                                                                                                     
W7F SMILES_CANONICAL CACTVS               3.370 "COc1ccc2cccc(CCC3=C(NC(=O)NC3=O)C(O)=O)c2c1"                                                                                                   
W7F SMILES           CACTVS               3.370 "COc1ccc2cccc(CCC3=C(NC(=O)NC3=O)C(O)=O)c2c1"                                                                                                   
W7F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2cccc(c2c1)CCC3=C(NC(=O)NC3=O)C(=O)O"                                                                                                   
W7F SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccc2cccc(c2c1)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 
W7F "SYSTEMATIC NAME" ACDLabs              12.01 "5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" 
W7F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(7-methoxynaphthalen-1-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 
W7F "Create component" 2013-03-12 PDBJ 
W7F "Initial release"  2014-03-05 RCSB 
# 
