data_A1I9G
# 
_chem_comp.id                                    A1I9G 
_chem_comp.name                                  "3(S)-methyl-histidine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               HIS 
_chem_comp.pdbx_synonyms                         "(2~{S},3~{R})-2-azanyl-3-(1~{H}-imidazol-5-yl)butanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-03 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        169.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I9G 
_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        9QR1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1I9G N   N1  N 0 1 N N N Y Y N 7.866 -40.453 26.493 0.722  1.834  0.018  N   A1I9G 1  
A1I9G CA  C1  C 0 1 N N S N Y N 7.530 -40.963 27.847 1.022  0.438  0.362  CA  A1I9G 2  
A1I9G C   C2  C 0 1 N N N N Y Y 6.089 -41.379 27.987 2.469  0.147  0.061  C   A1I9G 3  
A1I9G O   O1  O 0 1 N N N N Y Y 5.778 -42.324 28.725 3.081  0.853  -0.705 O   A1I9G 4  
A1I9G CB  C3  C 0 1 N N R N N N 7.913 -39.990 28.990 0.132  -0.493 -0.463 CB  A1I9G 5  
A1I9G CG  C4  C 0 1 Y N N N N N 7.002 -38.799 29.040 -1.316 -0.202 -0.162 CG  A1I9G 6  
A1I9G ND1 N2  N 0 1 Y N N N N N 6.887 -37.810 28.133 -2.362 -0.268 -1.042 ND1 A1I9G 7  
A1I9G CD2 C5  C 0 1 Y N N N N N 6.070 -38.497 30.011 -1.830 0.169  1.027  CD2 A1I9G 8  
A1I9G CE1 C6  C 0 1 Y N N N N N 5.937 -36.944 28.535 -3.479 0.070  -0.362 CE1 A1I9G 9  
A1I9G NE2 N3  N 0 1 Y N N N N N 5.406 -37.329 29.687 -3.153 0.330  0.875  NE2 A1I9G 10 
A1I9G CF  C7  C 0 1 N N N N N N 9.386 -39.628 28.915 0.444  -1.947 -0.104 CF  A1I9G 11 
A1I9G H   H1  H 0 1 N N N Y Y N 8.832 -40.194 26.464 0.890  2.009  -0.962 H   A1I9G 12 
A1I9G H2  H2  H 0 1 N N N Y Y N 7.692 -41.167 25.815 -0.226 2.074  0.270  H2  A1I9G 13 
A1I9G HA  H4  H 0 1 N N N N Y N 8.134 -41.869 28.004 0.832  0.277  1.423  HA  A1I9G 14 
A1I9G HB2 H6  H 0 1 N N N N N N 7.770 -40.543 29.930 0.321  -0.332 -1.524 HB2 A1I9G 15 
A1I9G HD1 H7  H 0 1 N N N N N N 7.423 -37.731 27.293 -2.311 -0.512 -1.979 HD1 A1I9G 16 
A1I9G HD2 H8  H 0 1 N N N N N N 5.886 -39.088 30.896 -1.274 0.311  1.942  HD2 A1I9G 17 
A1I9G HE1 H9  H 0 1 N N N N N N 5.647 -36.056 27.992 -4.477 0.115  -0.772 HE1 A1I9G 18 
A1I9G H11 H11 H 0 1 N N N N N N 9.637 -38.938 29.734 0.254  -2.109 0.957  H11 A1I9G 19 
A1I9G H12 H12 H 0 1 N N N N N N 9.993 -40.541 29.006 -0.190 -2.611 -0.692 H12 A1I9G 20 
A1I9G H13 H13 H 0 1 N N N N N N 9.596 -39.143 27.950 1.491  -2.158 -0.322 H13 A1I9G 21 
A1I9G OXT O2  O 0 1 N N N N Y Y 5.203 -40.669 27.295 3.079  -0.897 0.644  OXT A1I9G 22 
A1I9G HXT H3  H 0 1 N N N N Y Y 4.329 -41.003 27.462 4.008  -1.045 0.420  HXT A1I9G 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 
A1I9G N   CA  SING N N 1  
A1I9G CA  C   SING N N 2  
A1I9G CA  CB  SING N N 3  
A1I9G C   O   DOUB N N 4  
A1I9G ND1 CE1 SING Y N 5  
A1I9G ND1 CG  SING Y N 6  
A1I9G CE1 NE2 DOUB Y N 7  
A1I9G CF  CB  SING N N 8  
A1I9G CB  CG  SING N N 9  
A1I9G CG  CD2 DOUB Y N 10 
A1I9G NE2 CD2 SING Y N 11 
A1I9G N   H   SING N N 12 
A1I9G N   H2  SING N N 13 
A1I9G CA  HA  SING N N 14 
A1I9G CB  HB2 SING N N 15 
A1I9G ND1 HD1 SING N N 16 
A1I9G CD2 HD2 SING N N 17 
A1I9G CE1 HE1 SING N N 18 
A1I9G CF  H11 SING N N 19 
A1I9G CF  H12 SING N N 20 
A1I9G CF  H13 SING N N 21 
A1I9G C   OXT SING N N 22 
A1I9G OXT HXT 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 
A1I9G InChI            InChI                1.06  "InChI=1S/C7H11N3O2/c1-4(6(8)7(11)12)5-2-9-3-10-5/h2-4,6H,8H2,1H3,(H,9,10)(H,11,12)/t4-,6-/m0/s1" 
A1I9G InChIKey         InChI                1.06  BBRKPOSUKSXFJU-NJGYIYPDSA-N                                                                       
A1I9G SMILES_CANONICAL CACTVS               3.385 "C[C@H]([C@H](N)C(O)=O)c1[nH]cnc1"                                                                
A1I9G SMILES           CACTVS               3.385 "C[CH]([CH](N)C(O)=O)c1[nH]cnc1"                                                                  
A1I9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cnc[nH]1)[C@@H](C(=O)O)N"                                                              
A1I9G SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cnc[nH]1)C(C(=O)O)N"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1I9G 
_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~{S},3~{R})-2-azanyl-3-(1~{H}-imidazol-5-yl)butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I9G "Create component" 2025-04-03 PDBE 
A1I9G "Modify PCM"       2025-04-03 PDBE 
A1I9G "Initial release"  2025-07-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1I9G 
_pdbx_chem_comp_synonyms.name         "(2~{S},3~{R})-2-azanyl-3-(1~{H}-imidazol-5-yl)butanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I9G 
_pdbx_chem_comp_pcm.modified_residue_id                HIS 
_pdbx_chem_comp_pcm.type                               Methylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
