data_W86 # _chem_comp.id W86 _chem_comp.name "5-{4-[4-(methoxycarbonyl)phenyl]butyl}-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 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-18 _chem_comp.pdbx_modified_date 2014-03-07 _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 346.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W86 _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 3W86 _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 W86 OAB OAB O 0 1 N N N -7.441 18.382 -14.710 2.390 2.206 0.420 OAB W86 1 W86 CAR CAR C 0 1 N N N -6.645 17.443 -14.677 3.585 2.127 0.223 CAR W86 2 W86 OAF OAF O 0 1 N N N -5.338 17.596 -14.684 4.314 3.246 0.049 OAF W86 3 W86 CAV CAV C 0 1 N N N -7.108 16.057 -14.712 4.243 0.799 0.179 CAV W86 4 W86 NAO NAO N 0 1 N N N -6.454 15.193 -15.647 5.573 0.693 -0.166 NAO W86 5 W86 CAX CAX C 0 1 N N N -6.765 13.871 -15.732 6.187 -0.501 -0.211 CAX W86 6 W86 OAD OAD O 0 1 N N N -6.231 13.092 -16.533 7.362 -0.551 -0.521 OAD W86 7 W86 NAP NAP N 0 1 N N N -7.714 13.391 -14.832 5.537 -1.642 0.077 NAP W86 8 W86 CAY CAY C 0 1 N N N -8.340 14.176 -13.808 4.233 -1.617 0.423 CAY W86 9 W86 OAE OAE O 0 1 N N N -9.110 13.606 -12.994 3.643 -2.648 0.685 OAE W86 10 W86 CAW CAW C 0 1 N N N -7.995 15.567 -13.798 3.541 -0.324 0.484 CAW W86 11 W86 CAN CAN C 0 1 N N N -8.691 16.395 -12.806 2.087 -0.244 0.872 CAN W86 12 W86 CAL CAL C 0 1 N N N -8.099 16.296 -11.388 1.217 -0.393 -0.378 CAL W86 13 W86 CAK CAK C 0 1 N N N -6.741 16.946 -11.324 -0.259 -0.312 0.015 CAK W86 14 W86 CAM CAM C 0 1 N N N -6.115 17.043 -9.893 -1.129 -0.461 -1.235 CAM W86 15 W86 CAT CAT C 0 1 Y N N -4.945 17.999 -9.930 -2.583 -0.382 -0.847 CAT W86 16 W86 CAH CAH C 0 1 Y N N -3.812 17.813 -10.677 -3.269 -1.534 -0.507 CAH W86 17 W86 CAJ CAJ C 0 1 Y N N -2.687 18.690 -10.731 -4.600 -1.468 -0.151 CAJ W86 18 W86 CAG CAG C 0 1 Y N N -4.941 19.197 -9.139 -3.224 0.844 -0.828 CAG W86 19 W86 CAI CAI C 0 1 Y N N -3.834 20.110 -9.199 -4.555 0.925 -0.474 CAI W86 20 W86 CAU CAU C 0 1 Y N N -2.669 19.857 -9.966 -5.255 -0.235 -0.135 CAU W86 21 W86 CAS CAS C 0 1 N N N -1.549 20.763 -9.978 -6.681 -0.157 0.244 CAS W86 22 W86 OAC OAC O 0 1 N N N -1.563 21.883 -9.420 -7.286 -1.167 0.543 OAC W86 23 W86 OAQ OAQ O 0 1 N N N -0.364 20.377 -10.649 -7.310 1.034 0.258 OAQ W86 24 W86 CAA CAA C 0 1 N N N 0.030 19.102 -11.251 -8.710 1.036 0.641 CAA W86 25 W86 H1 H1 H 0 1 N N N -5.127 18.522 -14.718 3.842 4.088 0.090 H1 W86 26 W86 H2 H2 H 0 1 N N N -7.978 12.429 -14.905 6.009 -2.489 0.035 H2 W86 27 W86 H4 H4 H 0 1 N N N -8.638 17.444 -13.132 1.854 -1.044 1.574 H4 W86 28 W86 H5 H5 H 0 1 N N N -9.743 16.077 -12.765 1.888 0.720 1.340 H5 W86 29 W86 H6 H6 H 0 1 N N N -8.773 16.801 -10.680 1.451 0.407 -1.081 H6 W86 30 W86 H7 H7 H 0 1 N N N -8.004 15.236 -11.111 1.416 -1.357 -0.846 H7 W86 31 W86 H8 H8 H 0 1 N N N -6.055 16.364 -11.957 -0.492 -1.112 0.718 H8 W86 32 W86 H9 H9 H 0 1 N N N -6.833 17.966 -11.725 -0.458 0.652 0.483 H9 W86 33 W86 H10 H10 H 0 1 N N N -6.871 17.413 -9.184 -0.896 0.339 -1.937 H10 W86 34 W86 H11 H11 H 0 1 N N N -5.769 16.049 -9.574 -0.930 -1.425 -1.703 H11 W86 35 W86 H12 H12 H 0 1 N N N -3.765 16.919 -11.282 -2.761 -2.487 -0.519 H12 W86 36 W86 H13 H13 H 0 1 N N N -1.847 18.450 -11.366 -5.135 -2.368 0.114 H13 W86 37 W86 H14 H14 H 0 1 N N N -5.779 19.414 -8.493 -2.682 1.740 -1.091 H14 W86 38 W86 H15 H15 H 0 1 N N N -3.892 21.029 -8.635 -5.054 1.882 -0.458 H15 W86 39 W86 H16 H16 H 0 1 N N N 1.038 19.195 -11.682 -8.811 0.639 1.651 H16 W86 40 W86 H17 H17 H 0 1 N N N 0.033 18.318 -10.480 -9.094 2.056 0.611 H17 W86 41 W86 H18 H18 H 0 1 N N N -0.684 18.834 -12.043 -9.277 0.414 -0.052 H18 W86 42 W86 H19 H19 H 0 1 N N N -5.752 15.570 -16.252 6.075 1.495 -0.381 H19 W86 43 # 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 W86 OAD CAX DOUB N N 1 W86 CAX NAO SING N N 2 W86 CAX NAP SING N N 3 W86 NAO CAV SING N N 4 W86 NAP CAY SING N N 5 W86 CAV CAR SING N N 6 W86 CAV CAW DOUB N N 7 W86 OAB CAR DOUB N N 8 W86 OAF CAR SING N N 9 W86 CAY CAW SING N N 10 W86 CAY OAE DOUB N N 11 W86 CAW CAN SING N N 12 W86 CAN CAL SING N N 13 W86 CAL CAK SING N N 14 W86 CAK CAM SING N N 15 W86 CAA OAQ SING N N 16 W86 CAJ CAH DOUB Y N 17 W86 CAJ CAU SING Y N 18 W86 CAH CAT SING Y N 19 W86 OAQ CAS SING N N 20 W86 CAS CAU SING N N 21 W86 CAS OAC DOUB N N 22 W86 CAU CAI DOUB Y N 23 W86 CAT CAM SING N N 24 W86 CAT CAG DOUB Y N 25 W86 CAI CAG SING Y N 26 W86 OAF H1 SING N N 27 W86 NAP H2 SING N N 28 W86 CAN H4 SING N N 29 W86 CAN H5 SING N N 30 W86 CAL H6 SING N N 31 W86 CAL H7 SING N N 32 W86 CAK H8 SING N N 33 W86 CAK H9 SING N N 34 W86 CAM H10 SING N N 35 W86 CAM H11 SING N N 36 W86 CAH H12 SING N N 37 W86 CAJ H13 SING N N 38 W86 CAG H14 SING N N 39 W86 CAI H15 SING N N 40 W86 CAA H16 SING N N 41 W86 CAA H17 SING N N 42 W86 CAA H18 SING N N 43 W86 NAO H19 SING N N 44 # 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 W86 SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc2ccc(C(=O)OC)cc2" W86 InChI InChI 1.03 "InChI=1S/C17H18N2O6/c1-25-16(23)11-8-6-10(7-9-11)4-2-3-5-12-13(15(21)22)18-17(24)19-14(12)20/h6-9H,2-5H2,1H3,(H,21,22)(H2,18,19,20,24)" W86 InChIKey InChI 1.03 PWNZPCSVTUHWKU-UHFFFAOYSA-N W86 SMILES_CANONICAL CACTVS 3.370 "COC(=O)c1ccc(CCCCC2=C(NC(=O)NC2=O)C(O)=O)cc1" W86 SMILES CACTVS 3.370 "COC(=O)c1ccc(CCCCC2=C(NC(=O)NC2=O)C(O)=O)cc1" W86 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C(=O)O" W86 SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=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 W86 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W86 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[4-(4-methoxycarbonylphenyl)butyl]-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 W86 "Create component" 2013-03-18 PDBJ W86 "Initial release" 2014-03-12 RCSB #