data_A1CDO
# 
_chem_comp.id                                    A1CDO 
_chem_comp.name                                  N-methyl-2,3-dihydro-1H-inden-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-21 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        147.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CDO 
_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        7IB6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1CDO C4   C1  C 0 1 N N N N N N 7.894  8.015  26.755 0.830  -1.064 0.122  C4   A1CDO 1  
A1CDO C5   C2  C 0 1 Y N N N N N 9.128  8.850  26.968 -0.627 -0.657 0.057  C5   A1CDO 2  
A1CDO C6   C3  C 0 1 Y N N N N N 10.347 8.499  27.537 -1.774 -1.431 0.029  C6   A1CDO 3  
A1CDO C7   C4  C 0 1 Y N N N N N 11.343 9.453  27.678 -3.017 -0.830 -0.033 C7   A1CDO 4  
A1CDO C8   C5  C 0 1 Y N N N N N 11.127 10.752 27.252 -3.115 0.549  -0.066 C8   A1CDO 5  
A1CDO C10  C6  C 0 1 Y N N N N N 8.913  10.154 26.541 -0.725 0.722  0.023  C10  A1CDO 6  
A1CDO C1   C7  C 0 1 N N N N N N 4.445  9.023  25.679 3.978  -0.361 -0.292 C1   A1CDO 7  
A1CDO C11  C8  C 0 1 N N N N N N 7.553  10.286 25.911 0.658  1.334  0.064  C11  A1CDO 8  
A1CDO C3   C9  C 0 1 N N N N N N 6.816  9.063  26.467 1.620  0.188  -0.315 C3   A1CDO 9  
A1CDO C9   C10 C 0 1 Y N N N N N 9.914  11.106 26.684 -1.971 1.322  -0.038 C9   A1CDO 10 
A1CDO N2   N1  N 0 1 N N N N N N 5.830  8.530  25.511 2.881  0.296  0.430  N2   A1CDO 11 
A1CDO H4B  H1  H 0 1 N N N N N N 7.650  7.433  27.656 1.099  -1.345 1.140  H4B  A1CDO 12 
A1CDO H4A  H2  H 0 1 N N N N N N 8.021  7.333  25.901 1.022  -1.892 -0.561 H4A  A1CDO 13 
A1CDO H6   H3  H 0 1 N N N N N N 10.518 7.485  27.868 -1.698 -2.508 0.054  H6   A1CDO 14 
A1CDO H7   H4  H 0 1 N N N N N N 12.290 9.182  28.121 -3.910 -1.436 -0.055 H7   A1CDO 15 
A1CDO H8   H5  H 0 1 N N N N N N 11.906 11.492 27.363 -4.086 1.020  -0.114 H8   A1CDO 16 
A1CDO H1B  H6  H 0 1 N N N N N N 3.797  8.564  24.918 3.742  -1.417 -0.428 H1B  A1CDO 17 
A1CDO H1C  H7  H 0 1 N N N N N N 4.080  8.755  26.681 4.105  0.111  -1.267 H1C  A1CDO 18 
A1CDO H1A  H8  H 0 1 N N N N N N 4.429  10.117 25.563 4.899  -0.266 0.281  H1A  A1CDO 19 
A1CDO H11B H9  H 0 0 N N N N N N 7.617  10.248 24.814 0.734  2.146  -0.660 H11B A1CDO 20 
A1CDO H11A H10 H 0 0 N N N N N N 7.061  11.221 26.217 0.881  1.699  1.067  H11A A1CDO 21 
A1CDO H3   H11 H 0 1 N N N N N N 6.317  9.338  27.408 1.803  0.175  -1.389 H3   A1CDO 22 
A1CDO H9   H12 H 0 1 N N N N N N 9.747  12.120 26.353 -2.049 2.399  -0.064 H9   A1CDO 23 
A1CDO H2   H13 H 0 1 N N N N N N 5.816  7.535  25.606 2.784  -0.080 1.362  H2   A1CDO 24 
# 
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 
A1CDO N2  C1   SING N N 1  
A1CDO N2  C3   SING N N 2  
A1CDO C11 C3   SING N N 3  
A1CDO C11 C10  SING N N 4  
A1CDO C3  C4   SING N N 5  
A1CDO C10 C9   DOUB Y N 6  
A1CDO C10 C5   SING Y N 7  
A1CDO C9  C8   SING Y N 8  
A1CDO C4  C5   SING N N 9  
A1CDO C5  C6   DOUB Y N 10 
A1CDO C8  C7   DOUB Y N 11 
A1CDO C6  C7   SING Y N 12 
A1CDO C4  H4B  SING N N 13 
A1CDO C4  H4A  SING N N 14 
A1CDO C6  H6   SING N N 15 
A1CDO C7  H7   SING N N 16 
A1CDO C8  H8   SING N N 17 
A1CDO C1  H1B  SING N N 18 
A1CDO C1  H1C  SING N N 19 
A1CDO C1  H1A  SING N N 20 
A1CDO C11 H11B SING N N 21 
A1CDO C11 H11A SING N N 22 
A1CDO C3  H3   SING N N 23 
A1CDO C9  H9   SING N N 24 
A1CDO N2  H2   SING N N 25 
# 
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 
A1CDO SMILES           ACDLabs              14.52   CNC1Cc2ccccc2C1                                                        
A1CDO InChI            InChI                1.06    "InChI=1S/C10H13N/c1-11-10-6-8-4-2-3-5-9(8)7-10/h2-5,10-11H,6-7H2,1H3" 
A1CDO InChIKey         InChI                1.06    SXWZQUCTTOBHJT-UHFFFAOYSA-N                                            
A1CDO SMILES_CANONICAL CACTVS               3.385   CNC1Cc2ccccc2C1                                                        
A1CDO SMILES           CACTVS               3.385   CNC1Cc2ccccc2C1                                                        
A1CDO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 CNC1Cc2ccccc2C1                                                        
A1CDO SMILES           "OpenEye OEToolkits" 3.1.0.0 CNC1Cc2ccccc2C1                                                        
# 
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 
A1CDO "SYSTEMATIC NAME" ACDLabs              14.52   N-methyl-2,3-dihydro-1H-inden-2-amine         
A1CDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-methyl-2,3-dihydro-1~{H}-inden-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CDO "Create component" 2025-05-21 RCSB 
A1CDO "Initial release"  2025-11-05 RCSB 
# 
