data_A1EHC
# 
_chem_comp.id                                    A1EHC 
_chem_comp.name                                  "imidazo[1,2-a]pyridin-6-ylmethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        148.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHC 
_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        9KX7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EHC N1 N1 N 0 1 Y N N N N N 38.476 -17.843 25.310 -2.657 0.486  0.000  N1 A1EHC 1  
A1EHC C4 C1 C 0 1 Y N N N N N 38.217 -16.383 23.304 -0.531 1.804  0.000  C4 A1EHC 2  
A1EHC C5 C2 C 0 1 Y N N N N N 38.823 -17.352 24.123 -1.342 0.651  0.000  C5 A1EHC 3  
A1EHC C6 C3 C 0 1 Y N N N N N 39.448 -18.766 25.618 -2.934 -0.820 -0.000 C6 A1EHC 4  
A1EHC C7 C4 C 0 1 Y N N N N N 40.394 -18.847 24.643 -1.772 -1.508 -0.000 C7 A1EHC 5  
A1EHC C8 C5 C 0 1 Y N N N N N 40.571 -17.602 22.470 0.601  -0.713 0.000  C8 A1EHC 6  
A1EHC C1 C6 C 0 1 N N N N N N 40.579 -16.264 20.350 2.890  0.224  -0.000 C1 A1EHC 7  
A1EHC C2 C7 C 0 1 Y N N N N N 39.972 -16.653 21.672 1.391  0.381  0.000  C2 A1EHC 8  
A1EHC C3 C8 C 0 1 Y N N N N N 38.797 -16.050 22.108 0.823  1.666  -0.000 C3 A1EHC 9  
A1EHC N2 N2 N 0 1 Y N N N N N 40.004 -17.949 23.675 -0.758 -0.589 -0.000 N2 A1EHC 10 
A1EHC O1 O1 O 0 1 N N N N N N 40.943 -17.402 19.586 3.223  -1.165 0.000  O1 A1EHC 11 
A1EHC H1 H1 H 0 1 N N N N N N 37.300 -15.904 23.616 -0.979 2.786  -0.000 H1 A1EHC 12 
A1EHC H2 H2 H 0 1 N N N N N N 39.459 -19.355 26.523 -3.923 -1.254 0.000  H2 A1EHC 13 
A1EHC H3 H3 H 0 1 N N N N N N 41.267 -19.482 24.631 -1.663 -2.582 0.000  H3 A1EHC 14 
A1EHC H4 H4 H 0 1 N N N N N N 41.488 -18.075 22.150 1.048  -1.696 -0.000 H4 A1EHC 15 
A1EHC H5 H5 H 0 1 N N N N N N 41.477 -15.656 20.535 3.305  0.697  -0.890 H5 A1EHC 16 
A1EHC H6 H6 H 0 1 N N N N N N 39.846 -15.672 19.782 3.305  0.697  0.890  H6 A1EHC 17 
A1EHC H7 H7 H 0 1 N N N N N N 38.329 -15.300 21.488 1.457  2.540  -0.001 H7 A1EHC 18 
A1EHC H8 H8 H 0 1 N N N N N N 41.322 -17.122 18.761 4.174  -1.342 0.000  H8 A1EHC 19 
# 
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 
A1EHC O1 C1 SING N N 1  
A1EHC C1 C2 SING N N 2  
A1EHC C2 C3 SING Y N 3  
A1EHC C2 C8 DOUB Y N 4  
A1EHC C3 C4 DOUB Y N 5  
A1EHC C8 N2 SING Y N 6  
A1EHC C4 C5 SING Y N 7  
A1EHC N2 C5 SING Y N 8  
A1EHC N2 C7 SING Y N 9  
A1EHC C5 N1 DOUB Y N 10 
A1EHC C7 C6 DOUB Y N 11 
A1EHC N1 C6 SING Y N 12 
A1EHC C4 H1 SING N N 13 
A1EHC C6 H2 SING N N 14 
A1EHC C7 H3 SING N N 15 
A1EHC C8 H4 SING N N 16 
A1EHC C1 H5 SING N N 17 
A1EHC C1 H6 SING N N 18 
A1EHC C3 H7 SING N N 19 
A1EHC O1 H8 SING N N 20 
# 
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 
A1EHC InChI            InChI                1.06  "InChI=1S/C8H8N2O/c11-6-7-1-2-8-9-3-4-10(8)5-7/h1-5,11H,6H2" 
A1EHC InChIKey         InChI                1.06  IEOADZOTWIMSMC-UHFFFAOYSA-N                                  
A1EHC SMILES_CANONICAL CACTVS               3.385 OCc1ccc2nccn2c1                                              
A1EHC SMILES           CACTVS               3.385 OCc1ccc2nccn2c1                                              
A1EHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2nccn2cc1CO                                              
A1EHC SMILES           "OpenEye OEToolkits" 2.0.7 c1cc2nccn2cc1CO                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EHC 
_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        "imidazo[1,2-a]pyridin-6-ylmethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHC "Create component" 2024-12-10 PDBC 
A1EHC "Initial release"  2025-10-08 RCSB 
# 
