data_A1IH9
# 
_chem_comp.id                                    A1IH9 
_chem_comp.name                                  "2-[(dimethylamino)methyl]pyridin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-16 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        152.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IH9 
_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        9G45 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IH9 C01 C1  C 0 1 N N N N N N -3.996 -23.983 -3.574 1.960  0.849  -1.057 C01 A1IH9 1  
A1IH9 N02 N1  N 0 1 N N N N N N -2.731 -23.254 -3.824 2.044  -0.426 -0.332 N02 A1IH9 2  
A1IH9 C03 C2  C 0 1 N N N N N N -3.044 -21.844 -4.254 3.431  -0.723 0.051  C03 A1IH9 3  
A1IH9 C04 C3  C 0 1 N N N N N N -1.771 -23.355 -2.631 1.163  -0.422 0.844  C04 A1IH9 4  
A1IH9 C05 C4  C 0 1 Y N N N N N -0.452 -22.912 -3.006 -0.274 -0.360 0.394  C05 A1IH9 5  
A1IH9 N10 N2  N 0 1 Y N N N N N 0.010  -21.704 -2.597 -0.937 -1.477 0.173  N10 A1IH9 6  
A1IH9 C09 C5  C 0 1 Y N N N N N 1.282  -21.225 -3.019 -2.196 -1.471 -0.221 C09 A1IH9 7  
A1IH9 C08 C6  C 0 1 Y N N N N N 2.073  -21.926 -3.857 -2.872 -0.282 -0.418 C08 A1IH9 8  
A1IH9 C07 C7  C 0 1 Y N N N N N 1.584  -23.129 -4.337 -2.212 0.916  -0.196 C07 A1IH9 9  
A1IH9 C06 C8  C 0 1 Y N N N N N 0.351  -23.627 -3.903 -0.887 0.873  0.224  C06 A1IH9 10 
A1IH9 O11 O1  O 0 1 N N N N N N -0.134 -24.838 -4.366 -0.199 2.023  0.455  O11 A1IH9 11 
A1IH9 H1  H1  H 0 1 N N N N N N -3.770 -25.013 -3.260 2.261  1.663  -0.397 H1  A1IH9 12 
A1IH9 H2  H2  H 0 1 N N N N N N -4.562 -23.473 -2.780 2.622  0.819  -1.922 H2  A1IH9 13 
A1IH9 H3  H3  H 0 1 N N N N N N -4.595 -24.004 -4.496 0.934  1.011  -1.389 H3  A1IH9 14 
A1IH9 H5  H5  H 0 1 N N N N N N -2.106 -21.300 -4.440 3.785  0.034  0.750  H5  A1IH9 15 
A1IH9 H6  H6  H 0 1 N N N N N N -3.644 -21.867 -5.176 3.475  -1.704 0.523  H6  A1IH9 16 
A1IH9 H7  H7  H 0 1 N N N N N N -3.611 -21.336 -3.460 4.062  -0.720 -0.839 H7  A1IH9 17 
A1IH9 H8  H8  H 0 1 N N N N N N -2.145 -22.725 -1.811 1.324  -1.333 1.421  H8  A1IH9 18 
A1IH9 H9  H9  H 0 1 N N N N N N -1.720 -24.401 -2.295 1.388  0.446  1.464  H9  A1IH9 19 
A1IH9 H10 H10 H 0 1 N N N N N N 1.626  -20.268 -2.656 -2.705 -2.408 -0.392 H10 A1IH9 20 
A1IH9 H11 H11 H 0 1 N N N N N N 3.049  -21.563 -4.142 -3.902 -0.287 -0.741 H11 A1IH9 21 
A1IH9 H12 H12 H 0 1 N N N N N N 2.162  -23.690 -5.056 -2.717 1.860  -0.338 H12 A1IH9 22 
A1IH9 H13 H13 H 0 1 N N N N N N -0.978 -25.015 -3.967 -0.267 2.346  1.363  H13 A1IH9 23 
# 
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 
A1IH9 O11 C06 SING N N 1  
A1IH9 C07 C06 DOUB Y N 2  
A1IH9 C07 C08 SING Y N 3  
A1IH9 C03 N02 SING N N 4  
A1IH9 C06 C05 SING Y N 5  
A1IH9 C08 C09 DOUB Y N 6  
A1IH9 N02 C01 SING N N 7  
A1IH9 N02 C04 SING N N 8  
A1IH9 C09 N10 SING Y N 9  
A1IH9 C05 C04 SING N N 10 
A1IH9 C05 N10 DOUB Y N 11 
A1IH9 C01 H1  SING N N 12 
A1IH9 C01 H2  SING N N 13 
A1IH9 C01 H3  SING N N 14 
A1IH9 C03 H5  SING N N 15 
A1IH9 C03 H6  SING N N 16 
A1IH9 C03 H7  SING N N 17 
A1IH9 C04 H8  SING N N 18 
A1IH9 C04 H9  SING N N 19 
A1IH9 C09 H10 SING N N 20 
A1IH9 C08 H11 SING N N 21 
A1IH9 C07 H12 SING N N 22 
A1IH9 O11 H13 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 
A1IH9 InChI            InChI                1.06  "InChI=1S/C8H12N2O/c1-10(2)6-7-8(11)4-3-5-9-7/h3-5,11H,6H2,1-2H3" 
A1IH9 InChIKey         InChI                1.06  NUMYETXZBQVFDX-UHFFFAOYSA-N                                       
A1IH9 SMILES_CANONICAL CACTVS               3.385 "CN(C)Cc1ncccc1O"                                                 
A1IH9 SMILES           CACTVS               3.385 "CN(C)Cc1ncccc1O"                                                 
A1IH9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1c(cccn1)O"                                               
A1IH9 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1c(cccn1)O"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IH9 
_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        "2-[(dimethylamino)methyl]pyridin-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IH9 "Create component" 2024-07-16 PDBE 
A1IH9 "Initial release"  2025-07-23 RCSB 
# 
