data_A8H # _chem_comp.id A8H _chem_comp.name "(3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 229.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A8H _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 5OS4 _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 A8H C12 C1 C 0 1 Y N N -11.951 16.197 -20.230 4.225 0.757 -0.989 C12 A8H 1 A8H C13 C2 C 0 1 Y N N -11.798 14.879 -19.827 2.848 0.697 -1.087 C13 A8H 2 A8H C11 C3 C 0 1 Y N N -11.943 17.208 -19.297 4.877 0.079 0.024 C11 A8H 3 A8H C10 C4 C 0 1 Y N N -11.787 16.904 -17.963 4.150 -0.659 0.940 C10 A8H 4 A8H C9 C5 C 0 1 Y N N -11.646 15.583 -17.561 2.773 -0.719 0.842 C9 A8H 5 A8H C8 C6 C 0 1 Y N N -11.644 14.548 -18.488 2.122 -0.041 -0.171 C8 A8H 6 A8H C7 C7 C 0 1 N N S -10.225 11.494 -15.826 -2.109 -0.970 0.434 C7 A8H 7 A8H C4 C8 C 0 1 N N S -11.491 13.100 -18.059 0.620 -0.106 -0.278 C4 A8H 8 A8H C5 C9 C 0 1 N N N -10.032 12.632 -17.995 0.177 -1.562 -0.468 C5 A8H 9 A8H C6 C10 C 0 1 N N N -9.915 11.281 -17.304 -1.325 -1.581 -0.712 C6 A8H 10 A8H C3 C11 C 0 1 N N N -12.288 12.747 -16.790 -0.010 0.418 1.008 C3 A8H 11 A8H C2 C12 C 0 1 N N R -11.315 12.543 -15.613 -1.506 0.300 1.017 C2 A8H 12 A8H C1 C13 C 0 1 N N N -12.007 12.089 -14.362 -2.184 1.397 0.225 C1 A8H 13 A8H O1 O1 O 0 1 N N N -12.848 12.684 -13.746 -1.786 2.534 0.086 O1 A8H 14 A8H N N1 N 0 1 N N N -11.530 10.872 -14.021 -3.312 0.878 -0.296 N A8H 15 A8H C C14 C 0 1 N N N -10.582 10.403 -14.857 -3.431 -0.450 -0.126 C A8H 16 A8H O O2 O 0 1 N N N -10.064 9.322 -14.762 -4.414 -1.116 -0.373 O A8H 17 A8H H1 H1 H 0 1 N N N -12.077 16.430 -21.277 4.793 1.330 -1.707 H1 A8H 18 A8H H2 H2 H 0 1 N N N -11.799 14.095 -20.570 2.339 1.227 -1.878 H2 A8H 19 A8H H3 H3 H 0 1 N N N -12.059 18.235 -19.609 5.953 0.126 0.100 H3 A8H 20 A8H H4 H4 H 0 1 N N N -11.774 17.695 -17.228 4.659 -1.190 1.731 H4 A8H 21 A8H H5 H5 H 0 1 N N N -11.536 15.356 -16.511 2.205 -1.296 1.558 H5 A8H 22 A8H H6 H6 H 0 1 N N N -9.314 11.952 -15.413 -2.288 -1.703 1.220 H6 A8H 23 A8H H7 H7 H 0 1 N N N -11.951 12.506 -18.863 0.285 0.494 -1.124 H7 A8H 24 A8H H8 H8 H 0 1 N N N -9.638 12.546 -19.018 0.694 -1.992 -1.326 H8 A8H 25 A8H H9 H9 H 0 1 N N N -9.442 13.373 -17.436 0.410 -2.135 0.429 H9 A8H 26 A8H H10 H10 H 0 1 N N N -10.634 10.572 -17.740 -1.647 -2.613 -0.849 H10 A8H 27 A8H H11 H11 H 0 1 N N N -8.895 10.886 -17.421 -1.541 -1.023 -1.623 H11 A8H 28 A8H H12 H12 H 0 1 N N N -12.983 13.566 -16.554 0.391 -0.145 1.850 H12 A8H 29 A8H H13 H13 H 0 1 N N N -12.857 11.821 -16.960 0.260 1.467 1.129 H13 A8H 30 A8H H14 H14 H 0 1 N N N -10.825 13.507 -15.409 -1.847 0.392 2.048 H14 A8H 31 A8H H15 H15 H 0 1 N N N -11.851 10.365 -13.221 -3.979 1.415 -0.753 H15 A8H 32 # 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 A8H C12 C13 DOUB Y N 1 A8H C12 C11 SING Y N 2 A8H C13 C8 SING Y N 3 A8H C11 C10 DOUB Y N 4 A8H C8 C4 SING N N 5 A8H C8 C9 DOUB Y N 6 A8H C4 C5 SING N N 7 A8H C4 C3 SING N N 8 A8H C5 C6 SING N N 9 A8H C10 C9 SING Y N 10 A8H C6 C7 SING N N 11 A8H C3 C2 SING N N 12 A8H C7 C2 SING N N 13 A8H C7 C SING N N 14 A8H C2 C1 SING N N 15 A8H C O DOUB N N 16 A8H C N SING N N 17 A8H C1 N SING N N 18 A8H C1 O1 DOUB N N 19 A8H C12 H1 SING N N 20 A8H C13 H2 SING N N 21 A8H C11 H3 SING N N 22 A8H C10 H4 SING N N 23 A8H C9 H5 SING N N 24 A8H C7 H6 SING N N 25 A8H C4 H7 SING N N 26 A8H C5 H8 SING N N 27 A8H C5 H9 SING N N 28 A8H C6 H10 SING N N 29 A8H C6 H11 SING N N 30 A8H C3 H12 SING N N 31 A8H C3 H13 SING N N 32 A8H C2 H14 SING N N 33 A8H N H15 SING N N 34 # 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 A8H InChI InChI 1.03 "InChI=1S/C14H15NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16,17)/t10-,11-,12+/m0/s1" A8H InChIKey InChI 1.03 SHLALXCFPAKZHG-SDDRHHMPSA-N A8H SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)[C@@H]2C[C@H](CC[C@H]12)c3ccccc3" A8H SMILES CACTVS 3.385 "O=C1NC(=O)[CH]2C[CH](CC[CH]12)c3ccccc3" A8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@H]2CC[C@H]3[C@@H](C2)C(=O)NC3=O" A8H SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2CCC3C(C2)C(=O)NC3=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 A8H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-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 A8H "Create component" 2017-08-16 RCSB A8H "Initial release" 2017-11-01 RCSB #