data_A1AZ2
# 
_chem_comp.id                                    A1AZ2 
_chem_comp.name                                  3-methyl-D-histidine 
_chem_comp.type                                  "D-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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-25 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                     A1AZ2 
_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        7UGW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AZ2 N   N1  N 0 1 N N N Y Y N 71.073 39.541 33.702 -0.908 1.141  1.122  N   A1AZ2 1  
A1AZ2 CA  C1  C 0 1 N N R N Y N 70.591 40.567 34.640 -1.222 -0.131 0.457  CA  A1AZ2 2  
A1AZ2 C   C2  C 0 1 N N N N Y Y 70.750 40.010 36.070 -2.665 -0.128 0.024  C   A1AZ2 3  
A1AZ2 O   O1  O 0 1 N N N N Y Y 71.618 39.200 36.289 -3.259 0.918  -0.093 O   A1AZ2 4  
A1AZ2 CB  C3  C 0 1 N N N N N N 71.378 41.841 34.401 -0.322 -0.302 -0.768 CB  A1AZ2 5  
A1AZ2 CG  C4  C 0 1 Y N N N N N 71.279 42.281 32.867 1.113  -0.428 -0.324 CG  A1AZ2 6  
A1AZ2 ND1 N2  N 0 1 Y N N N N N 72.183 42.956 32.168 2.033  0.582  -0.242 ND1 A1AZ2 7  
A1AZ2 CD2 C5  C 0 1 Y N N N N N 70.230 42.017 32.031 1.734  -1.554 0.073  CD2 A1AZ2 8  
A1AZ2 CE1 C6  C 0 1 Y N N N N N 71.712 43.114 30.918 3.187  0.036  0.198  CE1 A1AZ2 9  
A1AZ2 NE2 N3  N 0 1 Y N N N N N 70.504 42.528 30.847 3.001  -1.242 0.385  NE2 A1AZ2 10 
A1AZ2 CM  C7  C 0 1 N N N N N N 73.468 43.455 32.626 1.808  1.992  -0.571 CM  A1AZ2 11 
A1AZ2 OXT O2  O 0 1 N Y N N Y Y 69.822 40.428 37.203 -3.291 -1.287 -0.232 OXT A1AZ2 12 
A1AZ2 H   H1  H 0 1 N N N Y Y N 70.564 38.692 33.845 0.036  1.139  1.478  H   A1AZ2 13 
A1AZ2 H1  H2  H 0 1 N N N N N N 70.936 39.857 32.763 -1.057 1.921  0.499  H1  A1AZ2 14 
A1AZ2 HA  H4  H 0 1 N N N N Y N 69.525 40.764 34.455 -1.052 -0.954 1.151  HA  A1AZ2 15 
A1AZ2 HB3 H5  H 0 1 N N N N N N 72.433 41.669 34.661 -0.614 -1.201 -1.311 HB3 A1AZ2 16 
A1AZ2 HB2 H6  H 0 1 N N N N N N 70.970 42.643 35.035 -0.426 0.566  -1.420 HB2 A1AZ2 17 
A1AZ2 HD2 H7  H 0 1 N N N N N N 69.330 41.481 32.295 1.290  -2.537 0.132  HD2 A1AZ2 18 
A1AZ2 HE1 H8  H 0 1 N N N N N N 72.217 43.624 30.111 4.110  0.570  0.370  HE1 A1AZ2 19 
A1AZ2 HM2 H10 H 0 1 N N N N N N 73.608 43.192 33.685 1.467  2.523  0.319  HM2 A1AZ2 20 
A1AZ2 HM1 H11 H 0 1 N N N N N N 74.272 43.003 32.026 2.739  2.436  -0.924 HM1 A1AZ2 21 
A1AZ2 HM3 H12 H 0 1 N N N N N N 73.498 44.549 32.513 1.051  2.067  -1.351 HM3 A1AZ2 22 
A1AZ2 HXT H13 H 0 1 N N N N Y Y 70.062 39.964 37.997 -4.217 -1.235 -0.507 HXT A1AZ2 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 
A1AZ2 NE2 CE1 DOUB Y N 1  
A1AZ2 NE2 CD2 SING Y N 2  
A1AZ2 CE1 ND1 SING Y N 3  
A1AZ2 CD2 CG  DOUB Y N 4  
A1AZ2 ND1 CM  SING N N 5  
A1AZ2 ND1 CG  SING Y N 6  
A1AZ2 CG  CB  SING N N 7  
A1AZ2 N   CA  SING N N 8  
A1AZ2 CB  CA  SING N N 9  
A1AZ2 CA  C   SING N N 10 
A1AZ2 C   O   DOUB N N 11 
A1AZ2 C   OXT SING N N 12 
A1AZ2 N   H   SING N N 13 
A1AZ2 N   H1  SING N N 14 
A1AZ2 CA  HA  SING N N 15 
A1AZ2 CB  HB3 SING N N 16 
A1AZ2 CB  HB2 SING N N 17 
A1AZ2 CD2 HD2 SING N N 18 
A1AZ2 CE1 HE1 SING N N 19 
A1AZ2 CM  HM2 SING N N 20 
A1AZ2 CM  HM1 SING N N 21 
A1AZ2 CM  HM3 SING N N 22 
A1AZ2 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 
A1AZ2 SMILES           ACDLabs              12.01 "NC(Cc1cncn1C)C(=O)O"                                                                     
A1AZ2 InChI            InChI                1.06  "InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1" 
A1AZ2 InChIKey         InChI                1.06  JDHILDINMRGULE-ZCFIWIBFSA-N                                                               
A1AZ2 SMILES_CANONICAL CACTVS               3.385 "Cn1cncc1C[C@@H](N)C(O)=O"                                                                
A1AZ2 SMILES           CACTVS               3.385 "Cn1cncc1C[CH](N)C(O)=O"                                                                  
A1AZ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cncc1C[C@H](C(=O)O)N"                                                                 
A1AZ2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cncc1CC(C(=O)O)N"                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AZ2 "SYSTEMATIC NAME" ACDLabs              12.01 3-methyl-D-histidine                                       
A1AZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-azanyl-3-(3-methylimidazol-4-yl)propanoic 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 
A1AZ2 "Create component" 2024-07-25 RCSB 
A1AZ2 "Initial release"  2024-10-02 RCSB 
# 
