data_A1AX9
# 
_chem_comp.id                                    A1AX9 
_chem_comp.name                                  "(3M)-3-(1H-pyrazol-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                     A1AX9 
_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        7HAO 
_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 
A1AX9 C1  C1  C 0 1 N N N N N N 2.618 -14.516 -24.437 -3.186 -1.069 0.021  C1  A1AX9 1  
A1AX9 C2  C2  C 0 1 Y N N N N N 4.019 -14.548 -24.771 -2.122 -0.110 0.004  C2  A1AX9 2  
A1AX9 C10 C3  C 0 1 Y N N N N N 7.557 -10.825 -22.948 3.318  -1.349 -0.045 C10 A1AX9 3  
A1AX9 C3  C4  C 0 1 Y N N N N N 4.538 -15.545 -25.591 -2.411 1.256  -0.020 C3  A1AX9 4  
A1AX9 C4  C5  C 0 1 Y N N N N N 5.889 -15.547 -25.892 -1.385 2.178  -0.037 C4  A1AX9 5  
A1AX9 C5  C6  C 0 1 Y N N N N N 6.733 -14.572 -25.389 -0.069 1.754  -0.029 C5  A1AX9 6  
A1AX9 C6  C7  C 0 1 Y N N N N N 6.206 -13.587 -24.577 0.229  0.397  -0.005 C6  A1AX9 7  
A1AX9 C7  C8  C 0 1 Y N N N N N 4.863 -13.565 -24.264 -0.794 -0.537 0.017  C7  A1AX9 8  
A1AX9 C8  C9  C 0 1 Y N N N N N 8.377 -12.426 -24.193 2.654  0.772  0.082  C8  A1AX9 9  
A1AX9 C9  C10 C 0 1 Y N N N N N 8.736 -11.316 -23.505 3.750  -0.022 0.058  C9  A1AX9 10 
A1AX9 N1  N1  N 0 1 N N N N N N 1.512 -14.506 -24.150 -4.029 -1.830 0.035  N1  A1AX9 11 
A1AX9 N2  N2  N 0 1 Y N N N N N 7.049 -12.575 -24.045 1.566  -0.027 0.002  N2  A1AX9 12 
A1AX9 N3  N3  N 0 1 Y N N N N N 6.513 -11.589 -23.271 2.010  -1.353 -0.083 N3  A1AX9 13 
A1AX9 H7  H1  H 0 1 N N N N N N 7.496 -9.939  -22.333 3.956  -2.220 -0.091 H7  A1AX9 14 
A1AX9 H1  H2  H 0 1 N N N N N N 3.891 -16.312 -25.990 -3.438 1.591  -0.026 H1  A1AX9 15 
A1AX9 H2  H3  H 0 1 N N N N N N 6.291 -16.321 -26.529 -1.610 3.234  -0.056 H2  A1AX9 16 
A1AX9 H3  H4  H 0 1 N N N N N N 7.786 -14.581 -25.628 0.730  2.480  -0.043 H3  A1AX9 17 
A1AX9 H4  H5  H 0 1 N N N N N N 4.468 -12.787 -23.627 -0.564 -1.592 0.041  H4  A1AX9 18 
A1AX9 H5  H6  H 0 1 N N N N N N 9.035 -13.071 -24.756 2.649  1.849  0.156  H5  A1AX9 19 
A1AX9 H6  H7  H 0 1 N N N N N N 9.728 -10.899 -23.408 4.776  0.311  0.111  H6  A1AX9 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 
A1AX9 N1  C1  TRIP N N 1  
A1AX9 C1  C2  SING N N 2  
A1AX9 C2  C3  DOUB Y N 3  
A1AX9 C3  C4  SING Y N 4  
A1AX9 C4  C5  DOUB Y N 5  
A1AX9 C5  C6  SING Y N 6  
A1AX9 C6  C7  DOUB Y N 7  
A1AX9 C6  N2  SING N N 8  
A1AX9 N2  C8  SING Y N 9  
A1AX9 C8  C9  DOUB Y N 10 
A1AX9 C9  C10 SING Y N 11 
A1AX9 C10 N3  DOUB Y N 12 
A1AX9 C2  C7  SING Y N 13 
A1AX9 N2  N3  SING Y N 14 
A1AX9 C10 H7  SING N N 15 
A1AX9 C3  H1  SING N N 16 
A1AX9 C4  H2  SING N N 17 
A1AX9 C5  H3  SING N N 18 
A1AX9 C7  H4  SING N N 19 
A1AX9 C8  H5  SING N N 20 
A1AX9 C9  H6  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 
A1AX9 SMILES           ACDLabs              12.01 "N#Cc1cccc(c1)n1cccn1"                                       
A1AX9 InChI            InChI                1.06  "InChI=1S/C10H7N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H" 
A1AX9 InChIKey         InChI                1.06  KLZKYUMVLIQOFX-UHFFFAOYSA-N                                  
A1AX9 SMILES_CANONICAL CACTVS               3.385 "N#Cc1cccc(c1)n2cccn2"                                       
A1AX9 SMILES           CACTVS               3.385 "N#Cc1cccc(c1)n2cccn2"                                       
A1AX9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)n2cccn2)C#N"                                     
A1AX9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)n2cccn2)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 
A1AX9 "SYSTEMATIC NAME" ACDLabs              12.01 "(3M)-3-(1H-pyrazol-1-yl)benzonitrile" 
A1AX9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 3-pyrazol-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 
A1AX9 "Create component" 2024-07-11 RCSB 
A1AX9 "Initial release"  2025-03-26 RCSB 
# 
