data_USJ # _chem_comp.id USJ _chem_comp.name "(1S,3S)-2-methyl-2,3-dihydro-1H-isoindole-1,3-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-29 _chem_comp.pdbx_modified_date 2020-06-05 _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 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code USJ _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 5QY7 _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 USJ C4 C1 C 0 1 Y N N 0.707 12.619 -36.142 2.843 -0.429 0.440 C4 USJ 1 USJ C5 C2 C 0 1 Y N N 0.062 11.591 -35.452 2.742 0.872 -0.018 C5 USJ 2 USJ C6 C3 C 0 1 Y N N -1.098 11.844 -34.733 1.513 1.378 -0.394 C6 USJ 3 USJ C7 C4 C 0 1 Y N N -1.581 13.139 -34.734 0.384 0.585 -0.315 C7 USJ 4 USJ C8 C5 C 0 1 N N S -2.772 13.628 -34.042 -1.065 0.858 -0.648 C8 USJ 5 USJ O1 O1 O 0 1 N N N -0.821 16.491 -34.963 -1.038 -2.183 -1.020 O1 USJ 6 USJ C1 C6 C 0 1 N N S -1.691 15.401 -35.247 -0.894 -1.336 0.122 C1 USJ 7 USJ N N1 N 0 1 N N N -2.635 15.105 -34.144 -1.840 -0.200 0.038 N USJ 8 USJ C C7 C 0 1 N N N -3.909 15.822 -34.312 -2.257 0.238 1.377 C USJ 9 USJ O O2 O 0 1 N N N -3.913 13.078 -34.683 -1.449 2.147 -0.164 O USJ 10 USJ C2 C8 C 0 1 Y N N -0.956 14.137 -35.400 0.486 -0.718 0.143 C2 USJ 11 USJ C3 C9 C 0 1 Y N N 0.199 13.912 -36.126 1.715 -1.223 0.520 C3 USJ 12 USJ H1 H1 H 0 1 N N N 1.611 12.407 -36.694 3.805 -0.826 0.730 H1 USJ 13 USJ H2 H2 H 0 1 N N N 0.469 10.591 -35.478 3.624 1.492 -0.080 H2 USJ 14 USJ H3 H3 H 0 1 N N N -1.605 11.058 -34.193 1.434 2.395 -0.751 H3 USJ 15 USJ H4 H4 H 0 1 N N N -2.741 13.327 -32.984 -1.220 0.800 -1.726 H4 USJ 16 USJ H5 H5 H 0 1 N N N -1.330 17.288 -34.871 -0.443 -2.946 -1.021 H5 USJ 17 USJ H6 H6 H 0 1 N N N -2.261 15.604 -36.166 -1.067 -1.904 1.036 H6 USJ 18 USJ H8 H8 H 0 1 N N N -4.581 15.577 -33.476 -1.381 0.553 1.945 H8 USJ 19 USJ H9 H9 H 0 1 N N N -3.721 16.906 -34.326 -2.951 1.073 1.287 H9 USJ 20 USJ H10 H10 H 0 1 N N N -4.378 15.519 -35.260 -2.747 -0.588 1.893 H10 USJ 21 USJ H11 H11 H 0 1 N N N -4.700 13.384 -34.247 -0.950 2.878 -0.553 H11 USJ 22 USJ H12 H12 H 0 1 N N N 0.688 14.712 -36.661 1.795 -2.239 0.877 H12 USJ 23 # # 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 USJ C4 C3 DOUB Y N 1 USJ C4 C5 SING Y N 2 USJ C3 C2 SING Y N 3 USJ C5 C6 DOUB Y N 4 USJ C2 C1 SING N N 5 USJ C2 C7 DOUB Y N 6 USJ C1 O1 SING N N 7 USJ C1 N SING N N 8 USJ C7 C6 SING Y N 9 USJ C7 C8 SING N N 10 USJ O C8 SING N N 11 USJ C N SING N N 12 USJ N C8 SING N N 13 USJ C4 H1 SING N N 14 USJ C5 H2 SING N N 15 USJ C6 H3 SING N N 16 USJ C8 H4 SING N N 17 USJ O1 H5 SING N N 18 USJ C1 H6 SING N N 19 USJ C H8 SING N N 20 USJ C H9 SING N N 21 USJ C H10 SING N N 22 USJ O H11 SING N N 23 USJ C3 H12 SING N N 24 # # 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 USJ SMILES ACDLabs 12.01 "c1cc2c(cc1)C(N(C2O)C)O" USJ InChI InChI 1.03 "InChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8-9,11-12H,1H3/t8-,9-/m0/s1" USJ InChIKey InChI 1.03 BYRKHPSEAHMOOE-IUCAKERBSA-N USJ SMILES_CANONICAL CACTVS 3.385 "CN1[C@@H](O)c2ccccc2[C@@H]1O" USJ SMILES CACTVS 3.385 "CN1[CH](O)c2ccccc2[CH]1O" USJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1[C@H](c2ccccc2[C@@H]1O)O" USJ SMILES "OpenEye OEToolkits" 2.0.7 "CN1C(c2ccccc2C1O)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 USJ "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,3S)-2-methyl-2,3-dihydro-1H-isoindole-1,3-diol" USJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},3~{S})-2-methyl-1,3-dihydroisoindole-1,3-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site USJ "Create component" 2020-05-29 RCSB USJ "Initial release" 2020-06-10 RCSB ##