data_A1I7W
# 
_chem_comp.id                                    A1I7W 
_chem_comp.name                                  "1~{H}-pyrrolo[2,3-b]pyridin-3-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                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                     A1I7W 
_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        9QN6 
_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 
A1I7W C1 C1 C 0 1 Y N N N N N -0.569 3.978 48.179 1.201  -0.049 -0.002 C1 A1I7W 1  
A1I7W C2 C2 C 0 1 Y N N N N N -0.276 3.003 49.081 1.316  1.289  -0.001 C2 A1I7W 2  
A1I7W C3 C3 C 0 1 Y N N N N N 1.045  4.692 49.599 -0.896 0.889  0.000  C3 A1I7W 3  
A1I7W C4 C4 C 0 1 Y N N N N N 2.131  6.660 49.723 -2.945 -0.174 0.001  C4 A1I7W 4  
A1I7W C5 C5 C 0 1 Y N N N N N 1.451  7.150 48.628 -2.356 -1.429 -0.000 C5 A1I7W 5  
A1I7W C6 C6 C 0 1 Y N N N N N 0.509  6.351 47.997 -0.978 -1.532 -0.001 C6 A1I7W 6  
A1I7W N  N1 N 0 1 Y N N N N N 0.692  3.424 49.937 0.073  1.863  0.000  N  A1I7W 7  
A1I7W C  C7 C 0 1 N N N N N N -1.622 3.947 47.106 2.331  -1.046 0.002  C  A1I7W 8  
A1I7W O  O1 O 0 1 N N N N N N -1.161 3.688 45.806 3.580  -0.352 -0.000 O  A1I7W 9  
A1I7W C7 C8 C 0 1 Y N N N N N 0.290  5.077 48.494 -0.231 -0.352 -0.001 C7 A1I7W 10 
A1I7W N1 N2 N 0 1 Y N N N N N 1.948  5.438 50.232 -2.222 0.927  0.001  N1 A1I7W 11 
A1I7W H1 H1 H 0 1 N N N N N N -0.746 2.031 49.113 2.249  1.831  -0.001 H1 A1I7W 12 
A1I7W H2 H2 H 0 1 N N N N N N 2.856  7.304 50.199 -4.022 -0.096 0.002  H2 A1I7W 13 
A1I7W H3 H3 H 0 1 N N N N N N 1.650  8.147 48.265 -2.970 -2.318 -0.000 H3 A1I7W 14 
A1I7W H4 H4 H 0 1 N N N N N N -0.040 6.713 47.140 -0.493 -2.497 -0.002 H4 A1I7W 15 
A1I7W H5 H5 H 0 1 N N N N N N 1.079  2.891 50.689 -0.099 2.818  0.001  H5 A1I7W 16 
A1I7W H6 H6 H 0 1 N N N N N N -2.124 4.926 47.097 2.263  -1.668 0.895  H6 A1I7W 17 
A1I7W H7 H7 H 0 1 N N N N N N -2.349 3.164 47.369 2.263  -1.675 -0.885 H7 A1I7W 18 
A1I7W H8 H8 H 0 1 N N N N N N -1.895 3.689 45.203 4.353  -0.933 0.002  H8 A1I7W 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 
A1I7W O  C  SING N N 1  
A1I7W C  C1 SING N N 2  
A1I7W C6 C7 DOUB Y N 3  
A1I7W C6 C5 SING Y N 4  
A1I7W C1 C7 SING Y N 5  
A1I7W C1 C2 DOUB Y N 6  
A1I7W C7 C3 SING Y N 7  
A1I7W C5 C4 DOUB Y N 8  
A1I7W C2 N  SING Y N 9  
A1I7W C3 N  SING Y N 10 
A1I7W C3 N1 DOUB Y N 11 
A1I7W C4 N1 SING Y N 12 
A1I7W C2 H1 SING N N 13 
A1I7W C4 H2 SING N N 14 
A1I7W C5 H3 SING N N 15 
A1I7W C6 H4 SING N N 16 
A1I7W N  H5 SING N N 17 
A1I7W C  H6 SING N N 18 
A1I7W C  H7 SING N N 19 
A1I7W O  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 
A1I7W InChI            InChI                1.06  "InChI=1S/C8H8N2O/c11-5-6-4-10-8-7(6)2-1-3-9-8/h1-4,11H,5H2,(H,9,10)" 
A1I7W InChIKey         InChI                1.06  VWPSBHFXPGWHDI-UHFFFAOYSA-N                                           
A1I7W SMILES_CANONICAL CACTVS               3.385 "OCc1c[nH]c2ncccc12"                                                  
A1I7W SMILES           CACTVS               3.385 "OCc1c[nH]c2ncccc12"                                                  
A1I7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c[nH]c2nc1)CO"                                                
A1I7W SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c[nH]c2nc1)CO"                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1I7W 
_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~{H}-pyrrolo[2,3-b]pyridin-3-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 
A1I7W "Create component" 2025-03-24 PDBE 
A1I7W "Initial release"  2025-12-24 RCSB 
# 
