data_R8V # _chem_comp.id R8V _chem_comp.name "(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 163.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R8V _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 5RBS _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 R8V C4 C1 C 0 1 Y N N 31.469 -10.371 82.502 2.952 0.626 -0.096 C4 R8V 1 R8V C5 C2 C 0 1 Y N N 32.788 -10.574 82.105 2.908 -0.741 0.111 C5 R8V 2 R8V C6 C3 C 0 1 Y N N 33.820 -9.937 82.768 1.696 -1.399 0.163 C6 R8V 3 R8V C7 C4 C 0 1 Y N N 33.520 -9.134 83.869 0.510 -0.682 0.006 C7 R8V 4 R8V C8 C5 C 0 1 N N N 34.426 -8.381 84.760 -0.908 -1.091 0.012 C8 R8V 5 R8V O O1 O 0 1 N N N 35.616 -8.214 84.647 -1.301 -2.230 0.170 O R8V 6 R8V N N1 N 0 1 N N N 33.611 -7.827 85.757 -1.702 -0.024 -0.183 N R8V 7 R8V C C6 C 0 1 N N N 34.084 -6.947 86.823 -3.166 -0.049 -0.238 C R8V 8 R8V C2 C7 C 0 1 Y N N 32.222 -8.971 84.299 0.566 0.699 -0.202 C2 R8V 9 R8V C1 C8 C 0 1 N N S 32.222 -8.145 85.590 -0.862 1.169 -0.331 C1 R8V 10 R8V O1 O2 O 0 1 N N N 31.417 -7.066 85.619 -1.163 2.113 0.699 O1 R8V 11 R8V C3 C9 C 0 1 Y N N 31.179 -9.569 83.600 1.779 1.345 -0.252 C3 R8V 12 R8V H1 H1 H 0 1 N N N 30.666 -10.840 81.953 3.904 1.135 -0.131 H1 R8V 13 R8V H2 H2 H 0 1 N N N 33.005 -11.231 81.276 3.827 -1.297 0.231 H2 R8V 14 R8V H3 H3 H 0 1 N N N 34.842 -10.059 82.439 1.666 -2.467 0.324 H3 R8V 15 R8V H4 H4 H 0 1 N N N 33.238 -6.659 87.464 -3.518 -1.071 -0.097 H4 R8V 16 R8V H5 H5 H 0 1 N N N 34.838 -7.474 87.426 -3.570 0.586 0.550 H5 R8V 17 R8V H6 H6 H 0 1 N N N 34.532 -6.045 86.382 -3.499 0.319 -1.209 H6 R8V 18 R8V H7 H7 H 0 1 N N N 31.934 -8.829 86.402 -1.020 1.621 -1.311 H7 R8V 19 R8V H8 H8 H 0 1 N N N 31.497 -6.633 86.461 -2.068 2.452 0.669 H8 R8V 20 R8V H9 H9 H 0 1 N N N 30.155 -9.412 83.907 1.816 2.413 -0.409 H9 R8V 21 # # 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 R8V C5 C4 DOUB Y N 1 R8V C5 C6 SING Y N 2 R8V C4 C3 SING Y N 3 R8V C6 C7 DOUB Y N 4 R8V C3 C2 DOUB Y N 5 R8V C7 C2 SING Y N 6 R8V C7 C8 SING N N 7 R8V C2 C1 SING N N 8 R8V O C8 DOUB N N 9 R8V C8 N SING N N 10 R8V C1 O1 SING N N 11 R8V C1 N SING N N 12 R8V N C SING N N 13 R8V C4 H1 SING N N 14 R8V C5 H2 SING N N 15 R8V C6 H3 SING N N 16 R8V C H4 SING N N 17 R8V C H5 SING N N 18 R8V C H6 SING N N 19 R8V C1 H7 SING N N 20 R8V O1 H8 SING N N 21 R8V C3 H9 SING N N 22 # # 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 R8V SMILES ACDLabs 12.01 "c1cc2c(cc1)C(N(C)C2O)=O" R8V InChI InChI 1.03 "InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/m0/s1" R8V InChIKey InChI 1.03 UCEXMNLISKKYAE-QMMMGPOBSA-N R8V SMILES_CANONICAL CACTVS 3.385 "CN1[C@@H](O)c2ccccc2C1=O" R8V SMILES CACTVS 3.385 "CN1[CH](O)c2ccccc2C1=O" R8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1[C@H](c2ccccc2C1=O)O" R8V SMILES "OpenEye OEToolkits" 2.0.6 "CN1C(c2ccccc2C1=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 R8V "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one" R8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-2-methyl-3-oxidanyl-3~{H}-isoindol-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R8V "Create component" 2020-02-10 RCSB R8V "Modify model coordinates code" 2020-03-19 RCSB R8V "Initial release" 2020-06-03 RCSB ##