data_3G3 # _chem_comp.id 3G3 _chem_comp.name "2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 243.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3G3 _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 3G32 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 3G3 O18 O18 O 0 1 N N N 28.060 94.770 -8.101 0.731 -2.209 -0.549 O18 3G3 1 3G3 C12 C12 C 0 1 N N N 27.211 93.812 -7.979 1.143 -1.079 -0.380 C12 3G3 2 3G3 C11 C11 C 0 1 Y N N 26.091 93.920 -7.156 2.544 -0.705 -0.094 C11 3G3 3 3G3 C13 C13 C 0 1 Y N N 25.602 94.929 -6.334 3.723 -1.415 0.060 C13 3G3 4 3G3 C14 C14 C 0 1 Y N N 24.414 94.684 -5.638 4.903 -0.739 0.331 C14 3G3 5 3G3 C15 C15 C 0 1 Y N N 23.742 93.460 -5.763 4.910 0.638 0.448 C15 3G3 6 3G3 C16 C16 C 0 1 Y N N 24.242 92.452 -6.593 3.737 1.362 0.296 C16 3G3 7 3G3 C10 C10 C 0 1 Y N N 25.423 92.718 -7.277 2.551 0.700 0.025 C10 3G3 8 3G3 N8 N8 N 0 1 N N N 27.344 92.640 -8.629 0.401 0.042 -0.427 N8 3G3 9 3G3 C9 C9 C 0 1 N N N 26.264 91.949 -8.224 1.154 1.132 -0.193 C9 3G3 10 3G3 O17 O17 O 0 1 N N N 25.971 90.753 -8.596 0.755 2.278 -0.169 O17 3G3 11 3G3 C7 C7 C 0 1 N N N 28.410 92.246 -9.555 -1.039 0.072 -0.694 C7 3G3 12 3G3 C6 C6 C 0 1 N N N 29.148 91.016 -9.045 -1.805 -0.033 0.626 C6 3G3 13 3G3 C5 C5 C 0 1 Y N N 30.502 91.411 -8.510 -3.287 -0.002 0.352 C5 3G3 14 3G3 N4 N4 N 0 1 Y N N 30.743 91.940 -7.292 -3.941 0.920 -0.311 N4 3G3 15 3G3 N3 N3 N 0 1 Y N N 32.119 92.173 -7.157 -5.186 0.590 -0.330 N3 3G3 16 3G3 N2 N2 N 0 1 Y N N 32.707 91.755 -8.356 -5.343 -0.520 0.303 N2 3G3 17 3G3 N1 N1 N 0 1 Y N N 31.672 91.286 -9.173 -4.194 -0.920 0.734 N1 3G3 18 3G3 H13 H13 H 0 1 N N N 26.122 95.870 -6.236 3.723 -2.491 -0.030 H13 3G3 19 3G3 H14 H14 H 0 1 N N N 24.008 95.450 -4.994 5.823 -1.292 0.451 H14 3G3 20 3G3 H15 H15 H 0 1 N N N 22.828 93.294 -5.212 5.835 1.153 0.659 H15 3G3 21 3G3 H16 H16 H 0 1 N N N 23.732 91.506 -6.698 3.749 2.438 0.389 H16 3G3 22 3G3 H7 H7 H 0 1 N N N 27.966 92.016 -10.535 -1.298 1.008 -1.190 H7 3G3 23 3G3 H7A H7A H 0 1 N N N 29.127 93.076 -9.639 -1.307 -0.766 -1.337 H7A 3G3 24 3G3 H6 H6 H 0 1 N N N 28.562 90.548 -8.240 -1.547 -0.969 1.122 H6 3G3 25 3G3 H6A H6A H 0 1 N N N 29.281 90.305 -9.874 -1.538 0.805 1.270 H6A 3G3 26 3G3 HN1 HN1 H 0 1 N N N 31.781 90.918 -10.097 -4.018 -1.728 1.240 HN1 3G3 27 # 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 3G3 O18 C12 DOUB N N 1 3G3 C12 C11 SING N N 2 3G3 C12 N8 SING N N 3 3G3 C11 C13 DOUB Y N 4 3G3 C11 C10 SING Y N 5 3G3 C13 C14 SING Y N 6 3G3 C14 C15 DOUB Y N 7 3G3 C15 C16 SING Y N 8 3G3 C16 C10 DOUB Y N 9 3G3 C10 C9 SING N N 10 3G3 N8 C9 SING N N 11 3G3 N8 C7 SING N N 12 3G3 C9 O17 DOUB N N 13 3G3 C7 C6 SING N N 14 3G3 C6 C5 SING N N 15 3G3 C5 N4 DOUB Y N 16 3G3 C5 N1 SING Y N 17 3G3 N4 N3 SING Y N 18 3G3 N3 N2 DOUB Y N 19 3G3 N2 N1 SING Y N 20 3G3 C13 H13 SING N N 21 3G3 C14 H14 SING N N 22 3G3 C15 H15 SING N N 23 3G3 C16 H16 SING N N 24 3G3 C7 H7 SING N N 25 3G3 C7 H7A SING N N 26 3G3 C6 H6 SING N N 27 3G3 C6 H6A SING N N 28 3G3 N1 HN1 SING N N 29 # 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 3G3 SMILES ACDLabs 10.04 "O=C1N(C(=O)c2ccccc12)CCc3nnnn3" 3G3 SMILES_CANONICAL CACTVS 3.341 "O=C1N(CCc2[nH]nnn2)C(=O)c3ccccc13" 3G3 SMILES CACTVS 3.341 "O=C1N(CCc2[nH]nnn2)C(=O)c3ccccc13" 3G3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3" 3G3 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3" 3G3 InChI InChI 1.03 "InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)" 3G3 InChIKey InChI 1.03 DEOJDUHRJBKATO-UHFFFAOYSA-N # 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 3G3 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione" 3G3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]isoindole-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3G3 "Create component" 2009-02-03 RCSB 3G3 "Modify aromatic_flag" 2011-06-04 RCSB 3G3 "Modify descriptor" 2011-06-04 RCSB #