data_A1AJ4
# 
_chem_comp.id                                    A1AJ4 
_chem_comp.name                                  "[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        163.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJ4 
_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        7H2H 
_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_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 
A1AJ4 N1  N1  N 0 1 N N N N N N -8.227  6.016 -17.627 0.618  -0.463 -0.556 N1  A1AJ4 1  
A1AJ4 C4  C1  C 0 1 N N N N N N -6.209  6.000 -16.306 -1.633 -1.475 -0.765 C4  A1AJ4 2  
A1AJ4 C5  C2  C 0 1 N N N N N N -4.688  6.066 -16.441 -2.189 -1.442 0.654  C5  A1AJ4 3  
A1AJ4 C6  C3  C 0 1 N N N N N N -4.237  5.666 -17.841 -2.936 -0.117 0.844  C6  A1AJ4 4  
A1AJ4 C7  C4  C 0 1 N N N N N N -4.803  6.615 -18.900 -1.927 1.021  0.774  C7  A1AJ4 5  
A1AJ4 C8  C5  C 0 1 N N R N N N -6.334  6.651 -18.915 -1.182 1.056  -0.546 C8  A1AJ4 6  
A1AJ4 N   N2  N 0 1 N N N N N N -11.771 5.296 -18.126 3.731  -1.359 0.376  N   A1AJ4 7  
A1AJ4 C   C6  C 0 1 N N N N N N -10.769 5.091 -18.619 3.170  -0.371 0.368  C   A1AJ4 8  
A1AJ4 C1  C7  C 0 1 N N N N N N -9.526  4.793 -19.323 2.443  0.908  0.359  C1  A1AJ4 9  
A1AJ4 C2  C8  C 0 1 N N N N N N -8.331  5.522 -18.801 1.051  0.691  -0.178 C2  A1AJ4 10 
A1AJ4 N2  N3  N 0 1 N N N N N N -7.220  5.690 -19.560 0.138  1.701  -0.306 N2  A1AJ4 11 
A1AJ4 C3  C9  C 0 1 N N S N N N -6.916  6.688 -17.477 -0.748 -0.303 -1.074 C3  A1AJ4 12 
A1AJ4 H4  H1  H 0 1 N N N N N N -6.505  6.497 -15.370 -1.059 -2.392 -0.897 H4  A1AJ4 13 
A1AJ4 H3  H2  H 0 1 N N N N N N -6.518  4.945 -16.274 -2.466 -1.480 -1.469 H3  A1AJ4 14 
A1AJ4 H5  H3  H 0 1 N N N N N N -4.355  7.094 -16.238 -2.876 -2.276 0.799  H5  A1AJ4 15 
A1AJ4 H6  H4  H 0 1 N N N N N N -4.234  5.382 -15.709 -1.371 -1.509 1.371  H6  A1AJ4 16 
A1AJ4 H8  H5  H 0 1 N N N N N N -3.138  5.694 -17.885 -3.678 0.002  0.054  H8  A1AJ4 17 
A1AJ4 H7  H6  H 0 1 N N N N N N -4.586  4.644 -18.052 -3.428 -0.111 1.816  H7  A1AJ4 18 
A1AJ4 H10 H7  H 0 1 N N N N N N -4.431  7.630 -18.696 -2.452 1.966  0.908  H10 A1AJ4 19 
A1AJ4 H9  H8  H 0 1 N N N N N N -4.450  6.287 -19.889 -1.206 0.903  1.583  H9  A1AJ4 20 
A1AJ4 H11 H9  H 0 1 N N N N N N -6.591  7.630 -19.346 -1.752 1.605  -1.295 H11 A1AJ4 21 
A1AJ4 H1  H10 H 0 1 N N N N N N -9.334  3.713 -19.240 2.384  1.301  1.374  H1  A1AJ4 22 
A1AJ4 H   H11 H 0 1 N N N N N N -9.657  5.061 -20.382 2.970  1.621  -0.276 H   A1AJ4 23 
A1AJ4 H12 H12 H 0 1 N N N N N N -7.037  5.227 -20.427 0.315  2.653  -0.251 H12 A1AJ4 24 
A1AJ4 H2  H13 H 0 1 N N N N N N -7.085  7.741 -17.206 -0.677 -0.218 -2.158 H2  A1AJ4 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 
A1AJ4 C  N   TRIP N N 1  
A1AJ4 C1 C   SING N N 2  
A1AJ4 C2 C1  SING N N 3  
A1AJ4 C2 N1  DOUB N N 4  
A1AJ4 N1 C3  SING N N 5  
A1AJ4 C3 C4  SING N N 6  
A1AJ4 C4 C5  SING N N 7  
A1AJ4 C5 C6  SING N N 8  
A1AJ4 C6 C7  SING N N 9  
A1AJ4 C7 C8  SING N N 10 
A1AJ4 C3 C8  SING N N 11 
A1AJ4 C8 N2  SING N N 12 
A1AJ4 N2 C2  SING N N 13 
A1AJ4 C4 H4  SING N N 14 
A1AJ4 C4 H3  SING N N 15 
A1AJ4 C5 H5  SING N N 16 
A1AJ4 C5 H6  SING N N 17 
A1AJ4 C6 H8  SING N N 18 
A1AJ4 C6 H7  SING N N 19 
A1AJ4 C7 H10 SING N N 20 
A1AJ4 C7 H9  SING N N 21 
A1AJ4 C8 H11 SING N N 22 
A1AJ4 C1 H1  SING N N 23 
A1AJ4 C1 H   SING N N 24 
A1AJ4 N2 H12 SING N N 25 
A1AJ4 C3 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 
A1AJ4 SMILES           ACDLabs              12.01 N#CCC1=NC2CCCCC2N1                                                                    
A1AJ4 InChI            InChI                1.06  "InChI=1S/C9H13N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h7-8H,1-5H2,(H,11,12)/t7-,8-/m0/s1" 
A1AJ4 InChIKey         InChI                1.06  MTYFPGDPOCYMJB-YUMQZZPRSA-N                                                           
A1AJ4 SMILES_CANONICAL CACTVS               3.385 "N#CCC1=N[C@H]2CCCC[C@H]2N1"                                                          
A1AJ4 SMILES           CACTVS               3.385 "N#CCC1=N[CH]2CCCC[CH]2N1"                                                            
A1AJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC[C@H]2[C@@H](C1)NC(=N2)CC#N"                                                     
A1AJ4 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCC2C(C1)NC(=N2)CC#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 
A1AJ4 "SYSTEMATIC NAME" ACDLabs              12.01 "[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile"                     
A1AJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(3~{a}~{S},7~{a}~{R})-3~{a},4,5,6,7,7~{a}-hexahydro-1~{H}-benzimidazol-2-yl]ethanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJ4 "Create component" 2024-04-03 RCSB 
A1AJ4 "Initial release"  2024-05-08 RCSB 
# 
