data_A1AXN
# 
_chem_comp.id                                    A1AXN 
_chem_comp.name                                  "(3M)-3-(1H-imidazol-1-yl)benzonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        169.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXN 
_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        7HAG 
_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 
A1AXN C4  C1  C 0 1 Y N N N N N 10.743 -14.312 -8.100  1.372  2.181  -0.005 C4  A1AXN 1  
A1AXN C6  C2  C 0 1 Y N N N N N 11.680 -12.887 -9.770  -0.231 0.390  0.004  C6  A1AXN 2  
A1AXN C2  C3  C 0 1 Y N N N N N 9.370  -13.559 -9.911  2.124  -0.102 0.002  C2  A1AXN 3  
A1AXN C10 C4  C 0 1 Y N N N N N 13.162 -12.103 -11.602 -1.996 -1.331 -0.007 C10 A1AXN 4  
A1AXN C9  C5  C 0 1 Y N N N N N 14.550 -10.906 -10.516 -3.747 -0.068 0.003  C9  A1AXN 5  
A1AXN C7  C6  C 0 1 Y N N N N N 10.461 -12.853 -10.421 0.798  -0.538 -0.001 C7  A1AXN 6  
A1AXN N3  N1  N 0 1 Y N N N N N 14.227 -11.352 -11.768 -3.301 -1.332 -0.003 N3  A1AXN 7  
A1AXN C1  C7  C 0 1 N N N N N N 8.107  -13.510 -10.605 3.193  -1.055 0.003  C1  A1AXN 8  
A1AXN C3  C8  C 0 1 Y N N N N N 9.516  -14.283 -8.734  2.404  1.266  -0.005 C3  A1AXN 9  
A1AXN C5  C9  C 0 1 Y N N N N N 11.825 -13.611 -8.604  0.059  1.749  0.002  C5  A1AXN 10 
A1AXN C8  C10 C 0 1 Y N N N N N 13.682 -11.388 -9.612  -2.680 0.754  0.005  C8  A1AXN 11 
A1AXN N1  N2  N 0 1 N N N N N N 7.099  -13.400 -11.133 4.042  -1.810 0.003  N1  A1AXN 12 
A1AXN N2  N3  N 0 1 Y N N N N N 12.783 -12.160 -10.309 -1.565 -0.043 0.001  N2  A1AXN 13 
A1AXN H2  H1  H 0 1 N N N N N N 10.860 -14.891 -7.196  1.590  3.239  -0.006 H2  A1AXN 14 
A1AXN H7  H2  H 0 1 N N N N N N 12.651 -12.614 -12.405 -1.364 -2.207 -0.012 H7  A1AXN 15 
A1AXN H6  H3  H 0 1 N N N N N N 15.384 -10.259 -10.287 -4.782 0.239  0.007  H6  A1AXN 16 
A1AXN H4  H4  H 0 1 N N N N N N 10.352 -12.278 -11.328 0.575  -1.594 -0.007 H4  A1AXN 17 
A1AXN H1  H5  H 0 1 N N N N N N 8.676  -14.819 -8.318  3.429  1.607  -0.011 H1  A1AXN 18 
A1AXN H3  H6  H 0 1 N N N N N N 12.774 -13.630 -8.089  -0.745 2.470  0.006  H3  A1AXN 19 
A1AXN H5  H7  H 0 1 N N N N N N 13.689 -11.205 -8.548  -2.700 1.834  0.009  H5  A1AXN 20 
# 
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 
A1AXN N1  C1  TRIP N N 1  
A1AXN C1  C2  SING N N 2  
A1AXN C2  C3  DOUB Y N 3  
A1AXN C3  C4  SING Y N 4  
A1AXN C4  C5  DOUB Y N 5  
A1AXN C5  C6  SING Y N 6  
A1AXN C6  C7  DOUB Y N 7  
A1AXN C6  N2  SING N N 8  
A1AXN N2  C8  SING Y N 9  
A1AXN C8  C9  DOUB Y N 10 
A1AXN C9  N3  SING Y N 11 
A1AXN N3  C10 DOUB Y N 12 
A1AXN C2  C7  SING Y N 13 
A1AXN N2  C10 SING Y N 14 
A1AXN C4  H2  SING N N 15 
A1AXN C10 H7  SING N N 16 
A1AXN C9  H6  SING N N 17 
A1AXN C7  H4  SING N N 18 
A1AXN C3  H1  SING N N 19 
A1AXN C5  H3  SING N N 20 
A1AXN C8  H5  SING N N 21 
# 
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 
A1AXN SMILES           ACDLabs              12.01 "N#Cc1cccc(c1)n1ccnc1"                                         
A1AXN InChI            InChI                1.06  "InChI=1S/C10H7N3/c11-7-9-2-1-3-10(6-9)13-5-4-12-8-13/h1-6,8H" 
A1AXN InChIKey         InChI                1.06  WTSYEEOMLMUPSN-UHFFFAOYSA-N                                    
A1AXN SMILES_CANONICAL CACTVS               3.385 "N#Cc1cccc(c1)n2ccnc2"                                         
A1AXN SMILES           CACTVS               3.385 "N#Cc1cccc(c1)n2ccnc2"                                         
A1AXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)n2ccnc2)C#N"                                       
A1AXN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)n2ccnc2)C#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 
A1AXN "SYSTEMATIC NAME" ACDLabs              12.01 "(3M)-3-(1H-imidazol-1-yl)benzonitrile" 
A1AXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 3-imidazol-1-ylbenzenecarbonitrile      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AXN "Create component" 2024-07-11 RCSB 
A1AXN "Initial release"  2025-03-26 RCSB 
# 
