data_83S # _chem_comp.id 83S _chem_comp.name "5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-22 _chem_comp.pdbx_modified_date 2018-01-12 _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 309.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 83S _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 5UC4 _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 83S C23 C1 C 0 1 N N N 31.281 89.232 37.615 -1.624 0.351 -0.218 C23 83S 1 83S C17 C2 C 0 1 Y N N 33.375 89.928 38.423 -3.821 -0.423 0.094 C17 83S 2 83S C20 C3 C 0 1 Y N N 32.556 90.513 41.009 -5.128 1.806 -0.893 C20 83S 3 83S C11 C4 C 0 1 N N N 26.296 88.466 33.768 4.686 0.690 -0.750 C11 83S 4 83S C18 C5 C 0 1 Y N N 34.290 90.398 39.331 -5.205 -0.387 0.062 C18 83S 5 83S C19 C6 C 0 1 Y N N 33.879 90.696 40.650 -5.857 0.727 -0.431 C19 83S 6 83S C21 C7 C 0 1 Y N N 31.612 90.040 40.062 -3.747 1.771 -0.861 C21 83S 7 83S C01 C8 C 0 1 N N N 28.508 85.479 36.077 1.577 3.179 -0.098 C01 83S 8 83S C02 C9 C 0 1 N N N 28.046 86.104 34.812 2.675 2.319 0.532 C02 83S 9 83S C03 C10 C 0 1 N N N 28.496 85.263 33.500 2.687 2.536 2.046 C03 83S 10 83S C04 C11 C 0 1 Y N N 28.542 87.533 34.641 2.407 0.866 0.235 C04 83S 11 83S C05 C12 C 0 1 Y N N 29.844 87.730 34.954 1.195 0.308 0.572 C05 83S 12 83S C06 C13 C 0 1 Y N N 30.435 88.998 34.768 0.943 -1.038 0.298 C06 83S 13 83S C07 C14 C 0 1 Y N N 29.695 90.080 34.231 1.925 -1.822 -0.322 C07 83S 14 83S O08 O1 O 0 1 N N N 30.341 91.266 34.062 1.683 -3.129 -0.589 O08 83S 15 83S C09 C15 C 0 1 Y N N 28.362 89.897 33.895 3.145 -1.259 -0.661 C09 83S 16 83S C10 C16 C 0 1 Y N N 27.773 88.626 34.093 3.389 0.089 -0.389 C10 83S 17 83S O12 O2 O 0 1 N N N 25.582 87.716 34.502 5.574 -0.006 -1.194 O12 83S 18 83S C13 C17 C 0 1 N N N 31.870 89.223 35.173 -0.358 -1.636 0.662 C13 83S 19 83S O14 O3 O 0 1 N N N 32.733 89.494 34.317 -0.397 -2.711 1.228 O14 83S 20 83S N15 N1 N 0 1 N N N 32.195 89.356 36.506 -1.503 -0.989 0.367 N15 83S 21 83S C16 C18 C 0 1 N N N 33.529 89.549 36.995 -2.867 -1.489 0.569 C16 83S 22 83S C22 C19 C 0 1 Y N N 32.024 89.750 38.790 -3.093 0.655 -0.367 C22 83S 23 83S H1 H1 H 0 1 N N N 30.375 89.830 37.437 -1.159 1.085 0.441 H1 83S 24 83S H2 H2 H 0 1 N N N 31.001 88.179 37.769 -1.140 0.373 -1.195 H2 83S 25 83S H3 H3 H 0 1 N N N 32.239 90.732 42.018 -5.637 2.677 -1.279 H3 83S 26 83S H4 H4 H 0 1 N N N 25.861 88.983 32.925 4.845 1.750 -0.618 H4 83S 27 83S H5 H5 H 0 1 N N N 35.320 90.540 39.039 -5.775 -1.230 0.423 H5 83S 28 83S H6 H6 H 0 1 N N N 34.593 91.064 41.372 -6.937 0.754 -0.455 H6 83S 29 83S H7 H7 H 0 1 N N N 30.577 89.910 40.342 -3.177 2.614 -1.222 H7 83S 30 83S H8 H8 H 0 1 N N N 28.176 86.089 36.930 1.771 4.230 0.117 H8 83S 31 83S H9 H9 H 0 1 N N N 28.084 84.468 36.162 1.569 3.024 -1.177 H9 83S 32 83S H10 H10 H 0 1 N N N 29.606 85.417 36.076 0.610 2.895 0.317 H10 83S 33 83S H11 H11 H 0 1 N N N 26.946 86.125 34.815 3.642 2.603 0.116 H11 83S 34 83S H12 H12 H 0 1 N N N 28.151 84.223 33.594 1.720 2.253 2.461 H12 83S 35 83S H13 H13 H 0 1 N N N 28.050 85.717 32.603 3.469 1.923 2.495 H13 83S 36 83S H14 H14 H 0 1 N N N 29.592 85.279 33.413 2.881 3.587 2.261 H14 83S 37 83S H15 H15 H 0 1 N N N 30.432 86.914 35.347 0.438 0.912 1.051 H15 83S 38 83S H16 H16 H 0 1 N N N 31.280 91.122 34.083 1.290 -3.287 -1.459 H16 83S 39 83S H17 H17 H 0 1 N N N 27.782 90.712 33.488 3.902 -1.859 -1.142 H17 83S 40 83S H18 H18 H 0 1 N N N 34.110 88.620 36.904 -3.033 -1.689 1.628 H18 83S 41 83S H19 H19 H 0 1 N N N 34.031 90.352 36.436 -3.015 -2.401 -0.008 H19 83S 42 # 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 83S C03 C02 SING N N 1 83S C11 C10 SING N N 2 83S C11 O12 DOUB N N 3 83S C09 C10 SING Y N 4 83S C09 C07 DOUB Y N 5 83S O08 C07 SING N N 6 83S C10 C04 DOUB Y N 7 83S C07 C06 SING Y N 8 83S O14 C13 DOUB N N 9 83S C04 C02 SING N N 10 83S C04 C05 SING Y N 11 83S C06 C05 DOUB Y N 12 83S C06 C13 SING N N 13 83S C02 C01 SING N N 14 83S C13 N15 SING N N 15 83S N15 C16 SING N N 16 83S N15 C23 SING N N 17 83S C16 C17 SING N N 18 83S C23 C22 SING N N 19 83S C17 C22 SING Y N 20 83S C17 C18 DOUB Y N 21 83S C22 C21 DOUB Y N 22 83S C18 C19 SING Y N 23 83S C21 C20 SING Y N 24 83S C19 C20 DOUB Y N 25 83S C23 H1 SING N N 26 83S C23 H2 SING N N 27 83S C20 H3 SING N N 28 83S C11 H4 SING N N 29 83S C18 H5 SING N N 30 83S C19 H6 SING N N 31 83S C21 H7 SING N N 32 83S C01 H8 SING N N 33 83S C01 H9 SING N N 34 83S C01 H10 SING N N 35 83S C02 H11 SING N N 36 83S C03 H12 SING N N 37 83S C03 H13 SING N N 38 83S C03 H14 SING N N 39 83S C05 H15 SING N N 40 83S O08 H16 SING N N 41 83S C09 H17 SING N N 42 83S C16 H18 SING N N 43 83S C16 H19 SING N N 44 # 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 83S SMILES ACDLabs 12.01 "C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O" 83S InChI InChI 1.03 "InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3" 83S InChIKey InChI 1.03 SVCSVCKMYMUSOV-UHFFFAOYSA-N 83S SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2" 83S SMILES CACTVS 3.385 "CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2" 83S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(cc1C=O)O)C(=O)N2Cc3ccccc3C2" 83S SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(cc1C=O)O)C(=O)N2Cc3ccccc3C2" # 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 83S "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde" 83S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(1,3-dihydroisoindol-2-ylcarbonyl)-5-oxidanyl-2-propan-2-yl-benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 83S "Create component" 2016-12-22 RCSB 83S "Modify formula" 2017-06-21 RCSB 83S "Initial release" 2018-01-17 RCSB #