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 
# 
