data_A1H4L
# 
_chem_comp.id                                    A1H4L 
_chem_comp.name                                  "1H-pyrrolo[3,2-b]pyridin-5-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "HYDROXYETHYLAMINE BACE INHIBITOR" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-15 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        133.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4L 
_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        8RZY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H4L C2  C1 C 0 1 Y N N N N N -7.167 8.881  12.273 1.794  0.186  0.002  C2  A1H4L 1  
A1H4L C3  C2 C 0 1 Y N N N N N -6.330 8.911  11.126 1.548  -1.187 0.002  C3  A1H4L 2  
A1H4L C5  C3 C 0 1 Y N N N N N -6.816 6.601  10.784 -0.787 -0.712 -0.005 C5  A1H4L 3  
A1H4L C7  C4 C 0 1 Y N N N N N -7.644 4.540  11.024 -2.718 0.432  0.007  C7  A1H4L 4  
A1H4L C8  C5 C 0 1 Y N N N N N -8.135 5.308  12.042 -1.751 1.365  -0.004 C8  A1H4L 5  
A1H4L N1  N1 N 0 1 N N N N N N -7.379 9.951  13.037 3.107  0.646  0.000  N1  A1H4L 6  
A1H4L C4  C6 C 0 1 Y N N N N N -6.158 7.761  10.382 0.246  -1.647 -0.002 C4  A1H4L 7  
A1H4L N6  N2 N 0 1 Y N N N N N -6.839 5.332  10.258 -2.161 -0.815 -0.001 N6  A1H4L 8  
A1H4L C9  C7 C 0 1 Y N N N N N -7.622 6.605  11.901 -0.470 0.657  0.001  C9  A1H4L 9  
A1H4L N10 N3 N 0 1 Y N N N N N -7.793 7.716  12.628 0.801  1.057  -0.001 N10 A1H4L 10 
A1H4L H13 H1 H 0 1 N N N N N N -5.832 9.825  10.838 2.371  -1.887 0.004  H13 A1H4L 11 
A1H4L H16 H2 H 0 1 N N N N N N -7.855 3.494  10.856 -3.779 0.638  0.007  H16 A1H4L 12 
A1H4L H17 H3 H 0 1 N N N N N N -8.804 4.973  12.821 -1.893 2.436  -0.015 H17 A1H4L 13 
A1H4L H11 H4 H 0 1 N N N N N N -7.996 9.710  13.786 3.287  1.599  -0.004 H11 A1H4L 14 
A1H4L H12 H5 H 0 1 N N N N N N -6.509 10.270 13.412 3.842  0.013  0.002  H12 A1H4L 15 
A1H4L H14 H6 H 0 1 N N N N N N -5.526 7.761  9.506  0.034  -2.706 -0.002 H14 A1H4L 16 
A1H4L H15 H7 H 0 1 N N N N N N -6.343 5.035  9.442  -2.659 -1.648 -0.004 H15 A1H4L 17 
# 
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 
A1H4L N6 C5  SING Y N 1  
A1H4L N6 C7  SING Y N 2  
A1H4L C4 C5  SING Y N 3  
A1H4L C4 C3  DOUB Y N 4  
A1H4L C5 C9  DOUB Y N 5  
A1H4L C7 C8  DOUB Y N 6  
A1H4L C3 C2  SING Y N 7  
A1H4L C9 C8  SING Y N 8  
A1H4L C9 N10 SING Y N 9  
A1H4L C2 N10 DOUB Y N 10 
A1H4L C2 N1  SING N N 11 
A1H4L C3 H13 SING N N 12 
A1H4L C7 H16 SING N N 13 
A1H4L C8 H17 SING N N 14 
A1H4L N1 H11 SING N N 15 
A1H4L N1 H12 SING N N 16 
A1H4L C4 H14 SING N N 17 
A1H4L N6 H15 SING N N 18 
# 
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 
A1H4L InChI            InChI                1.06  "InChI=1S/C7H7N3/c8-7-2-1-5-6(10-7)3-4-9-5/h1-4,9H,(H2,8,10)" 
A1H4L InChIKey         InChI                1.06  NOEYQOAKBMZXFX-UHFFFAOYSA-N                                   
A1H4L SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2[nH]ccc2n1"                                           
A1H4L SMILES           CACTVS               3.385 "Nc1ccc2[nH]ccc2n1"                                           
A1H4L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc2c1[nH]cc2)N"                                         
A1H4L SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(nc2c1[nH]cc2)N"                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H4L 
_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[3,2-b]pyridin-5-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H4L "Create component" 2024-02-15 PDBE 
A1H4L "Initial release"  2024-03-20 RCSB 
# 
