data_A1H4M
# 
_chem_comp.id                                    A1H4M 
_chem_comp.name                                  "1H-pyrrolo[3,2-b]pyridin-7-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                     A1H4M 
_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        8S06 
_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 
A1H4M C2  C1 C 0 1 Y N N N N N -6.940 8.992  12.405 1.166  -0.715 0.002  C2  A1H4M 1  
A1H4M C3  C2 C 0 1 Y N N N N N -6.036 9.603  11.541 2.029  0.377  -0.003 C3  A1H4M 2  
A1H4M C6  C3 C 0 1 Y N N N N N -6.700 6.995  11.060 -0.663 0.860  0.001  C6  A1H4M 3  
A1H4M C7  C4 C 0 1 Y N N N N N -7.225 5.682  11.064 -2.125 0.786  -0.000 C7  A1H4M 4  
A1H4M C8  C5 C 0 1 Y N N N N N -8.085 5.562  12.123 -2.454 -0.516 -0.002 C8  A1H4M 5  
A1H4M C10 C6 C 0 1 Y N N N N N -7.269 7.654  12.142 -0.211 -0.469 0.001  C10 A1H4M 6  
A1H4M N1  N1 N 0 1 N N N N N N -7.480 9.694  13.472 1.661  -2.017 0.001  N1  A1H4M 7  
A1H4M C4  C7 C 0 1 Y N N N N N -5.510 8.888  10.486 1.507  1.659  -0.002 C4  A1H4M 8  
A1H4M N5  N2 N 0 1 Y N N N N N -5.830 7.605  10.241 0.208  1.869  0.003  N5  A1H4M 9  
A1H4M N9  N3 N 0 1 Y N N N N N -8.114 6.765  12.784 -1.323 -1.281 -0.001 N9  A1H4M 10 
A1H4M H15 H1 H 0 1 N N N N N N -5.748 10.632 11.696 3.098  0.225  -0.006 H15 A1H4M 11 
A1H4M H17 H2 H 0 1 N N N N N N -6.988 4.905  10.352 -2.810 1.622  0.000  H17 A1H4M 12 
A1H4M H18 H3 H 0 1 N N N N N N -8.642 4.677  12.391 -3.463 -0.901 -0.002 H18 A1H4M 13 
A1H4M H13 H4 H 0 1 N N N N N N -8.104 9.101  13.980 2.618  -2.172 -0.002 H13 A1H4M 14 
A1H4M H14 H5 H 0 1 N N N N N N -6.744 9.999  14.077 1.047  -2.769 0.004  H14 A1H4M 15 
A1H4M H16 H6 H 0 1 N N N N N N -4.810 9.380  9.827  2.180  2.503  -0.005 H16 A1H4M 16 
A1H4M H1  H7 H 0 1 N N N N N N -8.658 6.967  13.598 -1.306 -2.251 -0.001 H1  A1H4M 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 
A1H4M N5  C4  DOUB Y N 1  
A1H4M N5  C6  SING Y N 2  
A1H4M C4  C3  SING Y N 3  
A1H4M C6  C7  SING Y N 4  
A1H4M C6  C10 DOUB Y N 5  
A1H4M C7  C8  DOUB Y N 6  
A1H4M C3  C2  DOUB Y N 7  
A1H4M C8  N9  SING Y N 8  
A1H4M C10 C2  SING Y N 9  
A1H4M C10 N9  SING Y N 10 
A1H4M C2  N1  SING N N 11 
A1H4M C3  H15 SING N N 12 
A1H4M C7  H17 SING N N 13 
A1H4M C8  H18 SING N N 14 
A1H4M N1  H13 SING N N 15 
A1H4M N1  H14 SING N N 16 
A1H4M C4  H16 SING N N 17 
A1H4M N9  H1  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 
A1H4M InChI            InChI                1.06  "InChI=1S/C7H7N3/c8-5-1-3-9-6-2-4-10-7(5)6/h1-4,10H,(H2,8,9)" 
A1H4M InChIKey         InChI                1.06  MNDKWHJWSWYUKL-UHFFFAOYSA-N                                   
A1H4M SMILES_CANONICAL CACTVS               3.385 "Nc1ccnc2cc[nH]c12"                                           
A1H4M SMILES           CACTVS               3.385 "Nc1ccnc2cc[nH]c12"                                           
A1H4M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1nccc2N"                                           
A1H4M SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1nccc2N"                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H4M 
_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-7-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 
A1H4M "Create component" 2024-02-15 PDBE 
A1H4M "Initial release"  2024-03-20 RCSB 
# 
