data_X1J
# 
_chem_comp.id                                    X1J 
_chem_comp.name                                  "1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-11-20 
_chem_comp.pdbx_modified_date                    2024-02-20 
_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                        176.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X1J 
_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        5S65 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
X1J C4  C1  C 0 1 Y N N N N N 17.874 62.090 -11.701 1.893  1.092  0.003  C4  X1J 1  
X1J C5  C2  C 0 1 Y N N N N N 17.711 61.909 -10.335 0.630  0.529  0.002  C5  X1J 2  
X1J C6  C3  C 0 1 Y N N N N N 18.035 60.694 -9.740  0.487  -0.846 0.003  C6  X1J 3  
X1J C7  C4  C 0 1 N N N N N N 17.201 62.887 -9.318  -0.739 1.161  0.000  C7  X1J 4  
X1J C8  C5  C 0 1 N N N N N N 17.778 60.736 -8.261  -0.984 -1.182 0.001  C8  X1J 5  
X1J C9  C6  C 0 1 N N N N N N 16.924 62.607 -6.870  -3.070 0.221  -0.001 C9  X1J 6  
X1J C10 C7  C 0 1 N N N N N N 16.994 61.682 -5.693  -3.955 -0.999 -0.001 C10 X1J 7  
X1J N1  N1  N 0 1 N N N N N N 17.276 62.108 -8.072  -1.730 0.081  -0.000 N1  X1J 8  
X1J N2  N2  N 0 1 N N N N N N 18.539 61.200 -13.845 4.293  0.846  -0.001 N2  X1J 9  
X1J C3  C8  C 0 1 Y N N N N N 18.368 61.033 -12.473 3.017  0.278  -0.002 C3  X1J 10 
X1J C1  C9  C 0 1 Y N N N N N 18.527 59.643 -10.503 1.607  -1.660 0.004  C1  X1J 11 
X1J C2  C10 C 0 1 Y N N N N N 18.692 59.816 -11.866 2.870  -1.103 -0.006 C2  X1J 12 
X1J O1  O1  O 0 1 N N N N N N 16.556 63.774 -6.761  -3.564 1.328  -0.001 O1  X1J 13 
X1J H3  H1  H 0 1 N N N N N N 17.623 63.034 -12.162 2.004  2.166  0.002  H3  X1J 14 
X1J H4  H2  H 0 1 N N N N N N 17.840 63.781 -9.269  -0.863 1.776  0.892  H4  X1J 15 
X1J H5  H3  H 0 1 N N N N N N 16.166 63.188 -9.538  -0.861 1.775  -0.892 H5  X1J 16 
X1J H6  H4  H 0 1 N N N N N N 17.024 59.991 -7.966  -1.230 -1.758 -0.891 H6  X1J 17 
X1J H7  H5  H 0 1 N N N N N N 18.703 60.568 -7.690  -1.232 -1.757 0.893  H7  X1J 18 
X1J H10 H6  H 0 1 N N N N N N 16.675 62.217 -4.786  -5.000 -0.690 -0.002 H10 X1J 19 
X1J H11 H7  H 0 1 N N N N N N 16.331 60.821 -5.863  -3.752 -1.595 -0.891 H11 X1J 20 
X1J H12 H8  H 0 1 N N N N N N 18.028 61.329 -5.566  -3.753 -1.595 0.889  H12 X1J 21 
X1J H9  H9  H 0 1 N N N N N N 18.260 62.124 -14.106 5.078  0.276  -0.003 H9  X1J 22 
X1J H8  H10 H 0 1 N N N N N N 19.501 61.064 -14.080 4.395  1.811  0.003  H8  X1J 23 
X1J H1  H11 H 0 1 N N N N N N 18.778 58.701 -10.038 1.492  -2.734 0.004  H1  X1J 24 
X1J H2  H12 H 0 1 N N N N N N 19.074 59.004 -12.466 3.742  -1.740 -0.010 H2  X1J 25 
# 
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 
X1J N2  C3  SING N N 1  
X1J C3  C2  DOUB Y N 2  
X1J C3  C4  SING Y N 3  
X1J C2  C1  SING Y N 4  
X1J C4  C5  DOUB Y N 5  
X1J C1  C6  DOUB Y N 6  
X1J C5  C6  SING Y N 7  
X1J C5  C7  SING N N 8  
X1J C6  C8  SING N N 9  
X1J C7  N1  SING N N 10 
X1J C8  N1  SING N N 11 
X1J N1  C9  SING N N 12 
X1J C9  O1  DOUB N N 13 
X1J C9  C10 SING N N 14 
X1J C4  H3  SING N N 15 
X1J C7  H4  SING N N 16 
X1J C7  H5  SING N N 17 
X1J C8  H6  SING N N 18 
X1J C8  H7  SING N N 19 
X1J C10 H10 SING N N 20 
X1J C10 H11 SING N N 21 
X1J C10 H12 SING N N 22 
X1J N2  H9  SING N N 23 
X1J N2  H8  SING N N 24 
X1J C1  H1  SING N N 25 
X1J C2  H2  SING N N 26 
# 
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 
X1J SMILES           ACDLabs              12.01 "c2c1c(CN(C1)C(=O)C)ccc2N"                                                  
X1J InChI            InChI                1.03  "InChI=1S/C10H12N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-4H,5-6,11H2,1H3" 
X1J InChIKey         InChI                1.03  YIOYWZUOBVMFGA-UHFFFAOYSA-N                                                 
X1J SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1Cc2ccc(N)cc2C1"                                                    
X1J SMILES           CACTVS               3.385 "CC(=O)N1Cc2ccc(N)cc2C1"                                                    
X1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1Cc2ccc(cc2C1)N"                                                    
X1J SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1Cc2ccc(cc2C1)N"                                                    
# 
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 
X1J "SYSTEMATIC NAME" ACDLabs              12.01 "1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one" 
X1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(5-azanyl-1,3-dihydroisoindol-2-yl)ethanone"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X1J "Create component"         2020-11-20 RCSB 
X1J "Initial release"          2021-06-30 RCSB 
X1J "Modify component atom id" 2024-02-20 RCSB 
# 
