data_A1IWU
# 
_chem_comp.id                                    A1IWU 
_chem_comp.name                                  "5-(aminomethyl)pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        123.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWU 
_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        9HSE 
_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 
A1IWU C02  C1  C 0 1 N N N N N N -7.627 -17.790 -15.386 2.418  -0.040 0.516  C02  A1IWU 1  
A1IWU C03  C2  C 0 1 Y N N N N N -7.093 -16.805 -16.387 0.926  -0.000 0.308  C03  A1IWU 2  
A1IWU C04  C3  C 0 1 Y N N N N N -6.792 -15.486 -16.054 0.262  1.216  0.224  C04  A1IWU 3  
A1IWU C05  C4  C 0 1 Y N N N N N -6.298 -14.600 -17.003 -1.108 1.208  0.032  C05  A1IWU 4  
A1IWU C06  C5  C 0 1 Y N N N N N -6.115 -15.063 -18.320 -1.770 -0.011 -0.069 C06  A1IWU 5  
A1IWU C08  C6  C 0 1 Y N N N N N -6.880 -17.171 -17.711 0.206  -1.173 0.194  C08  A1IWU 6  
A1IWU N01  N1  N 0 1 N N N N N N -7.132 -19.156 -15.569 3.094  -0.037 -0.788 N01  A1IWU 7  
A1IWU N07  N2  N 0 1 Y N N N N N -6.410 -16.353 -18.676 -1.101 -1.150 0.017  N07  A1IWU 8  
A1IWU N09  N3  N 0 1 N N N N N N -5.629 -14.238 -19.313 -3.147 -0.033 -0.262 N09  A1IWU 9  
A1IWU H021 H1  H 0 0 N N N N N N -8.724 -17.806 -15.468 2.728  0.834  1.089  H021 A1IWU 10 
A1IWU H022 H2  H 0 0 N N N N N N -7.340 -17.450 -14.380 2.684  -0.945 1.062  H022 A1IWU 11 
A1IWU H041 H3  H 0 0 N N N N N N -6.945 -15.146 -15.040 0.803  2.147  0.306  H041 A1IWU 12 
A1IWU H051 H4  H 0 0 N N N N N N -6.060 -13.581 -16.737 -1.656 2.136  -0.038 H051 A1IWU 13 
A1IWU H081 H5  H 0 0 N N N N N N -7.108 -18.189 -17.989 0.719  -2.122 0.255  H081 A1IWU 14 
A1IWU H011 H6  H 0 0 N N N N N N -7.529 -19.751 -14.870 2.813  0.760  -1.339 H011 A1IWU 15 
A1IWU H1   H7  H 0 1 N N N N N N -7.394 -19.487 -16.476 4.097  -0.064 -0.675 H1   A1IWU 16 
A1IWU H091 H9  H 0 0 N N N N N N -5.571 -14.748 -20.171 -3.641 0.799  -0.326 H091 A1IWU 17 
A1IWU H092 H10 H 0 0 N N N N N N -6.244 -13.458 -19.429 -3.613 -0.881 -0.333 H092 A1IWU 18 
# 
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 
A1IWU C02 N01  SING N N 1  
A1IWU C03 C02  SING N N 2  
A1IWU C04 C03  DOUB Y N 3  
A1IWU C05 C04  SING Y N 4  
A1IWU C06 C05  DOUB Y N 5  
A1IWU C08 N07  DOUB Y N 6  
A1IWU N07 C06  SING Y N 7  
A1IWU N09 C06  SING N N 8  
A1IWU C03 C08  SING Y N 9  
A1IWU C02 H021 SING N N 10 
A1IWU C02 H022 SING N N 11 
A1IWU C04 H041 SING N N 12 
A1IWU C05 H051 SING N N 13 
A1IWU C08 H081 SING N N 14 
A1IWU N01 H011 SING N N 15 
A1IWU N01 H1   SING N N 16 
A1IWU N09 H091 SING N N 17 
A1IWU N09 H092 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 
A1IWU InChI            InChI                1.06  "InChI=1S/C6H9N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,3,7H2,(H2,8,9)" 
A1IWU InChIKey         InChI                1.06  PHBVTMQLXNCAQO-UHFFFAOYSA-N                                   
A1IWU SMILES_CANONICAL CACTVS               3.385 "NCc1ccc(N)nc1"                                               
A1IWU SMILES           CACTVS               3.385 "NCc1ccc(N)nc1"                                               
A1IWU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1CN)N"                                               
A1IWU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1CN)N"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IWU 
_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        "5-(aminomethyl)pyridin-2-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 
A1IWU "Create component" 2024-12-19 PDBE 
A1IWU "Initial release"  2025-02-05 RCSB 
# 
