data_W7Q # _chem_comp.id W7Q _chem_comp.name "5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-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 "C20 H23 N3 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 401.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7Q _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 3W7Q _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 W7Q OAD OAD O 0 1 N N N 5.275 17.430 14.703 -5.157 -2.976 0.402 OAD W7Q 1 W7Q CAS CAS C 0 1 N N N 6.508 17.324 14.519 -4.310 -1.930 0.351 CAS W7Q 2 W7Q OAH OAH O 0 1 N N N 7.285 18.317 14.414 -3.112 -2.117 0.398 OAH W7Q 3 W7Q CAX CAX C 0 1 N N N 7.024 15.977 14.501 -4.842 -0.551 0.238 CAX W7Q 4 W7Q NAP NAP N 0 1 N N N 6.468 15.195 15.540 -6.192 -0.338 0.060 NAP W7Q 5 W7Q CAZ CAZ C 0 1 N N N 6.837 13.853 15.685 -6.693 0.904 -0.045 CAZ W7Q 6 W7Q OAF OAF O 0 1 N N N 6.310 13.176 16.542 -7.890 1.048 -0.201 OAF W7Q 7 W7Q NAQ NAQ N 0 1 N N N 7.687 13.317 14.755 -5.905 1.992 0.019 NAQ W7Q 8 W7Q CBA CBA C 0 1 N N N 8.200 14.041 13.681 -4.574 1.863 0.192 CBA W7Q 9 W7Q OAG OAG O 0 1 N N N 8.934 13.461 12.847 -3.859 2.845 0.250 OAG W7Q 10 W7Q CAY CAY C 0 1 N N N 7.864 15.441 13.556 -4.003 0.515 0.314 CAY W7Q 11 W7Q CAN CAN C 0 1 N N N 8.331 16.194 12.479 -2.521 0.319 0.508 CAN W7Q 12 W7Q CAL CAL C 0 1 N N N 7.639 15.795 11.122 -1.833 0.246 -0.856 CAL W7Q 13 W7Q CAU CAU C 0 1 Y N N 6.401 16.446 10.910 -0.352 0.050 -0.662 CAU W7Q 14 W7Q CAK CAK C 0 1 Y N N 5.268 16.016 11.644 0.175 -1.226 -0.587 CAK W7Q 15 W7Q CAI CAI C 0 1 Y N N 6.253 17.574 10.080 0.486 1.146 -0.564 CAI W7Q 16 W7Q CAJ CAJ C 0 1 Y N N 4.983 18.152 9.946 1.841 0.970 -0.387 CAJ W7Q 17 W7Q CAW CAW C 0 1 Y N N 3.928 17.725 10.696 2.379 -0.315 -0.305 CAW W7Q 18 W7Q CAV CAV C 0 1 Y N N 4.087 16.663 11.542 1.533 -1.407 -0.409 CAV W7Q 19 W7Q CAM CAM C 0 1 N N N 2.884 16.369 12.249 2.358 -2.669 -0.289 CAM W7Q 20 W7Q CAO CAO C 0 1 N N N 1.941 17.519 11.950 3.800 -2.172 -0.101 CAO W7Q 21 W7Q NBB NBB N 0 1 N N N 2.638 18.205 10.843 3.710 -0.710 -0.129 NBB W7Q 22 W7Q CAT CAT C 0 1 N N N 2.013 19.200 10.203 4.755 0.132 -0.002 CAT W7Q 23 W7Q OAE OAE O 0 1 N N N 0.833 19.518 10.473 4.575 1.333 -0.036 OAE W7Q 24 W7Q OAR OAR O 0 1 N N N 2.676 19.672 9.140 5.998 -0.359 0.163 OAR W7Q 25 W7Q CBC CBC C 0 1 N N N 2.281 20.804 8.324 7.075 0.606 0.294 CBC W7Q 26 W7Q CAB CAB C 0 1 N N N 3.472 21.038 7.387 8.403 -0.133 0.472 CAB W7Q 27 W7Q CAC CAC C 0 1 N N N 1.096 20.327 7.543 7.139 1.472 -0.966 CAC W7Q 28 W7Q CAA CAA C 0 1 N N N 1.982 22.057 9.197 6.819 1.495 1.512 CAA W7Q 29 W7Q H1 H1 H 0 1 N N N 5.039 18.349 14.748 -4.764 -3.856 0.476 H1 W7Q 30 W7Q H2 H2 H 0 1 N N N 7.953 12.358 14.852 -6.298 2.876 -0.060 H2 W7Q 31 W7Q H4 H4 H 0 1 N N N 9.415 16.037 12.382 -2.115 1.157 1.075 H4 W7Q 32 W7Q H5 H5 H 0 1 N N N 8.131 17.257 12.678 -2.346 -0.608 1.054 H5 W7Q 33 W7Q H6 H6 H 0 1 N N N 7.466 14.709 11.125 -2.239 -0.592 -1.423 H6 W7Q 34 W7Q H7 H7 H 0 1 N N N 8.316 16.056 10.295 -2.009 1.173 -1.402 H7 W7Q 35 W7Q H8 H8 H 0 1 N N N 5.350 15.158 12.295 -0.477 -2.083 -0.667 H8 W7Q 36 W7Q H9 H9 H 0 1 N N N 7.103 17.986 9.556 0.076 2.144 -0.627 H9 W7Q 37 W7Q H10 H10 H 0 1 N N N 4.838 18.951 9.234 2.490 1.831 -0.312 H10 W7Q 38 W7Q H11 H11 H 0 1 N N N 2.455 15.419 11.897 2.040 -3.250 0.577 H11 W7Q 39 W7Q H12 H12 H 0 1 N N N 3.080 16.305 13.329 2.274 -3.265 -1.198 H12 W7Q 40 W7Q H13 H13 H 0 1 N N N 1.827 18.180 12.822 4.195 -2.511 0.857 H13 W7Q 41 W7Q H14 H14 H 0 1 N N N 0.952 17.154 11.635 4.431 -2.526 -0.916 H14 W7Q 42 W7Q H15 H15 H 0 1 N N N 4.336 21.388 7.971 8.585 -0.767 -0.396 H15 W7Q 43 W7Q H16 H16 H 0 1 N N N 3.730 20.097 6.880 9.212 0.591 0.570 H16 W7Q 44 W7Q H17 H17 H 0 1 N N N 3.205 21.797 6.637 8.357 -0.751 1.370 H17 W7Q 45 W7Q H18 H18 H 0 1 N N N 0.249 20.163 8.225 6.194 1.999 -1.093 H18 W7Q 46 W7Q H19 H19 H 0 1 N N N 0.822 21.084 6.794 7.948 2.196 -0.868 H19 W7Q 47 W7Q H20 H20 H 0 1 N N N 1.347 19.384 7.036 7.322 0.838 -1.834 H20 W7Q 48 W7Q H21 H21 H 0 1 N N N 1.124 21.851 9.854 6.773 0.878 2.409 H21 W7Q 49 W7Q H22 H22 H 0 1 N N N 2.864 22.296 9.810 7.628 2.220 1.610 H22 W7Q 50 W7Q H23 H23 H 0 1 N N N 1.747 22.911 8.544 5.873 2.022 1.385 H23 W7Q 51 W7Q H24 H24 H 0 1 N N N 5.809 15.602 16.173 -6.791 -1.099 0.009 H24 W7Q 52 # 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 W7Q CAB CBC SING N N 1 W7Q CAC CBC SING N N 2 W7Q CBC OAR SING N N 3 W7Q CBC CAA SING N N 4 W7Q OAR CAT SING N N 5 W7Q CAJ CAI DOUB Y N 6 W7Q CAJ CAW SING Y N 7 W7Q CAI CAU SING Y N 8 W7Q CAT OAE DOUB N N 9 W7Q CAT NBB SING N N 10 W7Q CAW NBB SING N N 11 W7Q CAW CAV DOUB Y N 12 W7Q NBB CAO SING N N 13 W7Q CAU CAL SING N N 14 W7Q CAU CAK DOUB Y N 15 W7Q CAL CAN SING N N 16 W7Q CAV CAK SING Y N 17 W7Q CAV CAM SING N N 18 W7Q CAO CAM SING N N 19 W7Q CAN CAY SING N N 20 W7Q OAG CBA DOUB N N 21 W7Q CAY CBA SING N N 22 W7Q CAY CAX DOUB N N 23 W7Q CBA NAQ SING N N 24 W7Q OAH CAS DOUB N N 25 W7Q CAX CAS SING N N 26 W7Q CAX NAP SING N N 27 W7Q CAS OAD SING N N 28 W7Q NAQ CAZ SING N N 29 W7Q NAP CAZ SING N N 30 W7Q CAZ OAF DOUB N N 31 W7Q OAD H1 SING N N 32 W7Q NAQ H2 SING N N 33 W7Q CAN H4 SING N N 34 W7Q CAN H5 SING N N 35 W7Q CAL H6 SING N N 36 W7Q CAL H7 SING N N 37 W7Q CAK H8 SING N N 38 W7Q CAI H9 SING N N 39 W7Q CAJ H10 SING N N 40 W7Q CAM H11 SING N N 41 W7Q CAM H12 SING N N 42 W7Q CAO H13 SING N N 43 W7Q CAO H14 SING N N 44 W7Q CAB H15 SING N N 45 W7Q CAB H16 SING N N 46 W7Q CAB H17 SING N N 47 W7Q CAC H18 SING N N 48 W7Q CAC H19 SING N N 49 W7Q CAC H20 SING N N 50 W7Q CAA H21 SING N N 51 W7Q CAA H22 SING N N 52 W7Q CAA H23 SING N N 53 W7Q NAP H24 SING N N 54 # 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 W7Q SMILES ACDLabs 12.01 "O=C(O)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C(=O)OC(C)(C)C)CC3" W7Q InChI InChI 1.03 "InChI=1S/C20H23N3O6/c1-20(2,3)29-19(28)23-9-8-12-10-11(5-7-14(12)23)4-6-13-15(17(25)26)21-18(27)22-16(13)24/h5,7,10H,4,6,8-9H2,1-3H3,(H,25,26)(H2,21,22,24,27)" W7Q InChIKey InChI 1.03 LMLPIUXNXKWZHD-UHFFFAOYSA-N W7Q SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12" W7Q SMILES CACTVS 3.370 "CC(C)(C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12" W7Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)N1CCc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O" W7Q SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)N1CCc2c1ccc(c2)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 W7Q "SYSTEMATIC NAME" ACDLabs 12.01 "5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-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 W7Q "Create component" 2013-03-13 PDBJ W7Q "Initial release" 2014-03-05 RCSB #