data_A1EHD
# 
_chem_comp.id                                    A1EHD 
_chem_comp.name                                  "(1-methylindazol-3-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 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                        162.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHD 
_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        9KX9 
_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 
A1EHD N1  N1  N 0 1 Y N N N N N -39.672 16.506 21.991 0.291  -1.667 0.016  N1  A1EHD 1  
A1EHD C4  C1  C 0 1 Y N N N N N -38.747 16.972 23.952 0.001  0.539  0.164  C4  A1EHD 2  
A1EHD C5  C2  C 0 1 Y N N N N N -38.625 17.632 25.185 0.401  1.880  0.178  C5  A1EHD 3  
A1EHD C6  C3  C 0 1 Y N N N N N -39.552 18.597 25.493 1.720  2.192  0.022  C6  A1EHD 4  
A1EHD C7  C4  C 0 1 Y N N N N N -40.595 18.916 24.624 2.669  1.192  -0.152 C7  A1EHD 5  
A1EHD C8  C5  C 0 1 Y N N N N N -40.751 18.284 23.410 2.302  -0.124 -0.170 C8  A1EHD 6  
A1EHD C1  C6  C 0 1 N N N N N N -40.507 16.456 20.805 0.900  -2.990 -0.135 C1  A1EHD 7  
A1EHD C2  C7  C 0 1 Y N N N N N -38.024 15.947 23.277 -1.285 -0.137 0.299  C2  A1EHD 8  
A1EHD C3  C8  C 0 1 N N N N N N -36.809 15.238 23.783 -2.621 0.529  0.506  C3  A1EHD 9  
A1EHD C9  C9  C 0 1 Y N N N N N -39.806 17.304 23.087 0.964  -0.474 -0.013 C9  A1EHD 10 
A1EHD N2  N2  N 0 1 Y N N N N N -38.594 15.676 22.106 -1.073 -1.419 0.207  N2  A1EHD 11 
A1EHD O1  O1  O 0 1 N N N N N N -35.994 16.087 24.578 -3.218 0.805  -0.762 O1  A1EHD 12 
A1EHD H1  H1  H 0 1 N N N N N N -37.827 17.388 25.870 -0.330 2.663  0.313  H1  A1EHD 13 
A1EHD H2  H2  H 0 1 N N N N N N -39.471 19.123 26.433 2.030  3.227  0.032  H2  A1EHD 14 
A1EHD H3  H3  H 0 1 N N N N N N -41.301 19.681 24.911 3.708  1.458  -0.275 H3  A1EHD 15 
A1EHD H4  H4  H 0 1 N N N N N N -41.562 18.532 22.741 3.049  -0.892 -0.307 H4  A1EHD 16 
A1EHD H5  H5  H 0 1 N N N N N N -40.118 15.694 20.114 0.919  -3.264 -1.190 H5  A1EHD 17 
A1EHD H6  H6  H 0 1 N N N N N N -41.537 16.199 21.093 1.919  -2.967 0.252  H6  A1EHD 18 
A1EHD H7  H7  H 0 1 N N N N N N -40.499 17.438 20.310 0.317  -3.725 0.420  H7  A1EHD 19 
A1EHD H8  H8  H 0 1 N N N N N N -37.126 14.378 24.391 -3.272 -0.133 1.078  H8  A1EHD 20 
A1EHD H9  H9  H 0 1 N N N N N N -36.221 14.883 22.924 -2.481 1.461  1.053  H9  A1EHD 21 
A1EHD H10 H10 H 0 1 N N N N N N -35.234 15.604 24.881 -4.083 1.235  -0.705 H10 A1EHD 22 
# 
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 
A1EHD C1 N1  SING N N 1  
A1EHD N1 N2  SING Y N 2  
A1EHD N1 C9  SING Y N 3  
A1EHD N2 C2  DOUB Y N 4  
A1EHD C9 C8  DOUB Y N 5  
A1EHD C9 C4  SING Y N 6  
A1EHD C2 C3  SING N N 7  
A1EHD C2 C4  SING Y N 8  
A1EHD C8 C7  SING Y N 9  
A1EHD C3 O1  SING N N 10 
A1EHD C4 C5  DOUB Y N 11 
A1EHD C7 C6  DOUB Y N 12 
A1EHD C5 C6  SING Y N 13 
A1EHD C5 H1  SING N N 14 
A1EHD C6 H2  SING N N 15 
A1EHD C7 H3  SING N N 16 
A1EHD C8 H4  SING N N 17 
A1EHD C1 H5  SING N N 18 
A1EHD C1 H6  SING N N 19 
A1EHD C1 H7  SING N N 20 
A1EHD C3 H8  SING N N 21 
A1EHD C3 H9  SING N N 22 
A1EHD O1 H10 SING N N 23 
# 
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 
A1EHD InChI            InChI                1.06  "InChI=1S/C9H10N2O/c1-11-9-5-3-2-4-7(9)8(6-12)10-11/h2-5,12H,6H2,1H3" 
A1EHD InChIKey         InChI                1.06  KMEYZHACDFMRCW-UHFFFAOYSA-N                                           
A1EHD SMILES_CANONICAL CACTVS               3.385 "Cn1nc(CO)c2ccccc12"                                                  
A1EHD SMILES           CACTVS               3.385 "Cn1nc(CO)c2ccccc12"                                                  
A1EHD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2ccccc2c(n1)CO"                                                  
A1EHD SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c2ccccc2c(n1)CO"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EHD 
_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        "(1-methylindazol-3-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHD "Create component" 2024-12-10 PDBC 
A1EHD "Initial release"  2025-10-08 RCSB 
# 
