data_A1LY2
# 
_chem_comp.id                                    A1LY2 
_chem_comp.name                                  "4-(1H-imidazol-4-ylmethyl)pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        159.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LY2 
_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        8YN7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LY2 N12 N1  N 0 1 Y N N N N N 86.540 119.981 120.432 1.712  1.037  0.025  N12 A1LY2 1  
A1LY2 C02 C1  C 0 1 Y N N N N N 90.129 123.805 118.851 -2.753 1.170  -0.091 C02 A1LY2 2  
A1LY2 C03 C2  C 0 1 Y N N N N N 89.154 123.372 119.731 -1.576 0.918  -0.771 C03 A1LY2 3  
A1LY2 C04 C3  C 0 1 Y N N N N N 89.300 122.146 120.353 -0.946 -0.305 -0.601 C04 A1LY2 4  
A1LY2 C05 C4  C 0 1 Y N N N N N 90.423 121.384 120.083 -1.526 -1.234 0.250  C05 A1LY2 5  
A1LY2 C06 C5  C 0 1 Y N N N N N 91.364 121.873 119.193 -2.705 -0.911 0.896  C06 A1LY2 6  
A1LY2 C07 C6  C 0 1 N N N N N N 88.239 121.649 121.330 0.338  -0.619 -1.324 C07 A1LY2 7  
A1LY2 C08 C7  C 0 1 Y N N N N N 86.985 121.216 120.576 1.509  -0.190 -0.477 C08 A1LY2 8  
A1LY2 C09 C8  C 0 1 Y N N N N N 86.086 122.036 119.919 2.536  -0.972 -0.092 C09 A1LY2 9  
A1LY2 C11 C9  C 0 1 Y N N N N N 85.426 120.009 119.723 2.824  1.045  0.706  C11 A1LY2 10 
A1LY2 N01 N2  N 0 1 Y N N N N N 91.184 123.048 118.619 -3.273 0.265  0.714  N01 A1LY2 11 
A1LY2 N10 N3  N 0 1 Y N N N N N 85.147 121.260 119.409 3.370  -0.189 0.658  N10 A1LY2 12 
A1LY2 H2  H2  H 0 1 N N N N N N 90.027 124.759 118.356 -3.249 2.121  -0.218 H2  A1LY2 13 
A1LY2 H3  H3  H 0 1 N N N N N N 88.288 123.985 119.930 -1.152 1.665  -1.426 H3  A1LY2 14 
A1LY2 H4  H4  H 0 1 N N N N N N 90.563 120.424 120.558 -1.064 -2.197 0.406  H4  A1LY2 15 
A1LY2 H5  H5  H 0 1 N N N N N N 92.246 121.292 118.968 -3.164 -1.628 1.560  H5  A1LY2 16 
A1LY2 H6  H6  H 0 1 N N N N N N 88.637 120.792 121.893 0.398  -1.691 -1.510 H6  A1LY2 17 
A1LY2 H7  H7  H 0 1 N N N N N N 87.981 122.459 122.028 0.361  -0.084 -2.273 H7  A1LY2 18 
A1LY2 H8  H8  H 0 1 N N N N N N 86.142 123.112 119.838 2.674  -2.017 -0.329 H8  A1LY2 19 
A1LY2 H9  H9  H 0 1 N N N N N N 84.838 119.147 119.445 3.240  1.898  1.222  H9  A1LY2 20 
A1LY2 H10 H10 H 0 1 N N N N N N 84.359 121.568 118.876 4.199  -0.468 1.078  H10 A1LY2 21 
# 
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 
A1LY2 N01 C02 DOUB Y N 1  
A1LY2 N01 C06 SING Y N 2  
A1LY2 C02 C03 SING Y N 3  
A1LY2 C06 C05 DOUB Y N 4  
A1LY2 N10 C11 SING Y N 5  
A1LY2 N10 C09 SING Y N 6  
A1LY2 C11 N12 DOUB Y N 7  
A1LY2 C03 C04 DOUB Y N 8  
A1LY2 C09 C08 DOUB Y N 9  
A1LY2 C05 C04 SING Y N 10 
A1LY2 C04 C07 SING N N 11 
A1LY2 N12 C08 SING Y N 12 
A1LY2 C08 C07 SING N N 13 
A1LY2 C02 H2  SING N N 14 
A1LY2 C03 H3  SING N N 15 
A1LY2 C05 H4  SING N N 16 
A1LY2 C06 H5  SING N N 17 
A1LY2 C07 H6  SING N N 18 
A1LY2 C07 H7  SING N N 19 
A1LY2 C09 H8  SING N N 20 
A1LY2 C11 H9  SING N N 21 
A1LY2 N10 H10 SING N N 22 
# 
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 
A1LY2 InChI            InChI                1.06  "InChI=1S/C9H9N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h1-4,6-7H,5H2,(H,11,12)" 
A1LY2 InChIKey         InChI                1.06  DFVSGZHJSIEEQQ-UHFFFAOYSA-N                                               
A1LY2 SMILES_CANONICAL CACTVS               3.385 "C(c1ccncc1)c2c[nH]cn2"                                                   
A1LY2 SMILES           CACTVS               3.385 "C(c1ccncc1)c2c[nH]cn2"                                                   
A1LY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1Cc2c[nH]cn2"                                                     
A1LY2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1Cc2c[nH]cn2"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1LY2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-(1~{H}-imidazol-4-ylmethyl)pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LY2 "Create component" 2024-03-12 PDBJ 
A1LY2 "Initial release"  2024-10-16 RCSB 
# 
