data_A1AQI
# 
_chem_comp.id                                    A1AQI 
_chem_comp.name                                  "1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        175.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQI 
_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        7H8T 
_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 
A1AQI N1  N1  N 0 1 N N N N N N 41.410 46.674 -4.700 -2.164 1.821  -0.007 N1  A1AQI 1  
A1AQI C4  C1  C 0 1 Y N N N N N 42.533 43.411 -4.557 1.229  0.905  -0.001 C4  A1AQI 2  
A1AQI C5  C2  C 0 1 Y N N N N N 43.018 42.182 -5.001 2.621  1.013  0.002  C5  A1AQI 3  
A1AQI C6  C3  C 0 1 Y N N N N N 43.091 41.127 -4.100 3.395  -0.126 0.002  C6  A1AQI 4  
A1AQI C7  C4  C 0 1 Y N N N N N 42.689 41.288 -2.778 2.802  -1.380 -0.001 C7  A1AQI 5  
A1AQI C8  C5  C 0 1 Y N N N N N 42.197 42.508 -2.324 1.428  -1.503 -0.003 C8  A1AQI 6  
A1AQI N   N2  N 0 1 Y N N N N N 41.660 44.887 -3.137 -0.735 -0.151 0.005  N   A1AQI 7  
A1AQI C   C6  C 0 1 N N N N N N 42.139 45.622 -0.820 -2.654 -1.020 1.249  C   A1AQI 8  
A1AQI C1  C7  C 0 1 N N N N N N 41.111 45.558 -1.935 -1.777 -1.181 0.005  C1  A1AQI 9  
A1AQI C2  C8  C 0 1 N N N N N N 39.814 44.911 -1.484 -2.640 -1.035 -1.250 C2  A1AQI 10 
A1AQI C3  C9  C 0 1 Y N N N N N 41.813 45.438 -4.395 -0.933 1.200  -0.004 C3  A1AQI 11 
A1AQI C9  C10 C 0 1 Y N N N N N 42.126 43.555 -3.232 0.633  -0.366 0.004  C9  A1AQI 12 
A1AQI N2  N3  N 0 1 Y N N N N N 42.341 44.604 -5.258 0.222  1.818  -0.001 N2  A1AQI 13 
A1AQI H7  H1  H 0 1 N N N N N N 41.575 46.849 -5.671 -2.975 1.289  -0.003 H7  A1AQI 14 
A1AQI H8  H2  H 0 1 N N N N N N 40.433 46.763 -4.507 -2.219 2.789  -0.009 H8  A1AQI 15 
A1AQI H9  H3  H 0 1 N N N N N N 43.331 42.052 -6.026 3.090  1.986  0.003  H9  A1AQI 16 
A1AQI H10 H4  H 0 1 N N N N N N 43.465 40.169 -4.430 4.472  -0.043 0.004  H10 A1AQI 17 
A1AQI H11 H5  H 0 1 N N N N N N 42.760 40.455 -2.095 3.420  -2.266 -0.001 H11 A1AQI 18 
A1AQI H12 H6  H 0 1 N N N N N N 41.881 42.636 -1.299 0.972  -2.482 -0.005 H12 A1AQI 19 
A1AQI H1  H7  H 0 1 N N N N N N 43.058 46.097 -1.194 -3.118 -0.034 1.240  H1  A1AQI 20 
A1AQI H2  H8  H 0 1 N N N N N N 41.736 46.212 0.017  -3.428 -1.787 1.249  H2  A1AQI 21 
A1AQI H   H9  H 0 1 N N N N N N 42.368 44.603 -0.474 -2.039 -1.125 2.143  H   A1AQI 22 
A1AQI H3  H10 H 0 1 N N N N N N 40.874 46.595 -2.215 -1.313 -2.168 0.013  H3  A1AQI 23 
A1AQI H4  H11 H 0 1 N N N N N N 39.104 44.888 -2.324 -3.104 -0.049 -1.258 H4  A1AQI 24 
A1AQI H5  H12 H 0 1 N N N N N N 40.015 43.884 -1.146 -2.016 -1.150 -2.136 H5  A1AQI 25 
A1AQI H6  H13 H 0 1 N N N N N N 39.383 45.492 -0.655 -3.415 -1.801 -1.249 H6  A1AQI 26 
# 
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 
A1AQI C  C1  SING N N 1  
A1AQI C2 C1  SING N N 2  
A1AQI C1 N   SING N N 3  
A1AQI N  C3  SING Y N 4  
A1AQI C3 N1  SING N N 5  
A1AQI N2 C3  DOUB Y N 6  
A1AQI C4 N2  SING Y N 7  
A1AQI C4 C5  SING Y N 8  
A1AQI C5 C6  DOUB Y N 9  
A1AQI C6 C7  SING Y N 10 
A1AQI C7 C8  DOUB Y N 11 
A1AQI C8 C9  SING Y N 12 
A1AQI N  C9  SING Y N 13 
A1AQI C9 C4  DOUB Y N 14 
A1AQI N1 H7  SING N N 15 
A1AQI N1 H8  SING N N 16 
A1AQI C5 H9  SING N N 17 
A1AQI C6 H10 SING N N 18 
A1AQI C7 H11 SING N N 19 
A1AQI C8 H12 SING N N 20 
A1AQI C  H1  SING N N 21 
A1AQI C  H2  SING N N 22 
A1AQI C  H   SING N N 23 
A1AQI C1 H3  SING N N 24 
A1AQI C2 H4  SING N N 25 
A1AQI C2 H5  SING N N 26 
A1AQI C2 H6  SING N N 27 
# 
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 
A1AQI SMILES           ACDLabs              12.01 "CC(C)n1c2ccccc2nc1N"                                                          
A1AQI InChI            InChI                1.06  "InChI=1S/C10H13N3/c1-7(2)13-9-6-4-3-5-8(9)12-10(13)11/h3-7H,1-2H3,(H2,11,12)" 
A1AQI InChIKey         InChI                1.06  UDJSHISPNDRJNE-UHFFFAOYSA-N                                                    
A1AQI SMILES_CANONICAL CACTVS               3.385 "CC(C)n1c(N)nc2ccccc12"                                                        
A1AQI SMILES           CACTVS               3.385 "CC(C)n1c(N)nc2ccccc12"                                                        
A1AQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1c2ccccc2nc1N"                                                          
A1AQI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1c2ccccc2nc1N"                                                          
# 
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 
A1AQI "SYSTEMATIC NAME" ACDLabs              12.01 "1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine" 
A1AQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 1-propan-2-ylbenzimidazol-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 
A1AQI "Create component" 2024-04-29 RCSB 
A1AQI "Initial release"  2024-05-29 RCSB 
# 
