data_A1IQX
# 
_chem_comp.id                                    A1IQX 
_chem_comp.name                                  NE2-acetamide-histidine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H12 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               HIS 
_chem_comp.pdbx_synonyms                         "(2~{S})-2-azanyl-3-[1-(2-azanyl-2-oxidanylidene-ethyl)imidazol-4-yl]propanoic acid; NE2-ethanamide-histidine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-02 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        212.206 
_chem_comp.one_letter_code                       H 
_chem_comp.three_letter_code                     A1IQX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9GYH 
_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 
A1IQX CA  C1  C 0 1 N N S N Y N -5.497  -7.709  24.631 2.644  0.190  0.315  CA  A1IQX 1  
A1IQX C02 C2  C 0 1 N N N N N N -9.152  -10.115 29.467 -4.111 -0.152 -0.363 C02 A1IQX 2  
A1IQX C04 C3  C 0 1 N N N N N N -7.943  -10.945 29.086 -3.207 0.955  0.114  C04 A1IQX 3  
A1IQX CE1 C4  C 0 1 Y N N N N N -5.849  -9.865  28.409 -1.400 -0.095 1.511  CE1 A1IQX 4  
A1IQX CG  C5  C 0 1 Y N N N N N -6.047  -9.629  26.274 0.207  -0.203 0.075  CG  A1IQX 5  
A1IQX CB  C6  C 0 1 N N N N N N -5.723  -9.253  24.801 1.559  -0.482 -0.530 CB  A1IQX 6  
A1IQX C   C7  C 0 1 N N N N Y Y -4.632  -7.422  23.454 4.001  -0.190 -0.217 C   A1IQX 7  
A1IQX CD2 C8  C 0 1 Y N N N N N -7.227  -10.219 26.775 -0.845 0.350  -0.559 CD2 A1IQX 8  
A1IQX N01 N1  N 0 1 N N N N N N -9.544  -10.052 30.849 -5.403 0.107  -0.647 N01 A1IQX 9  
A1IQX NE2 N2  N 0 1 Y N N N N N -7.053  -10.338 28.110 -1.864 0.421  0.352  NE2 A1IQX 10 
A1IQX ND1 N3  N 0 1 Y N N N N N -5.232  -9.426  27.304 -0.160 -0.463 1.339  ND1 A1IQX 11 
A1IQX N   N4  N 0 1 N N N Y Y N -6.888  -7.207  24.380 2.482  1.648  0.250  N   A1IQX 12 
A1IQX O03 O1  O 0 1 N N N N N N -9.761  -9.544  28.593 -3.676 -1.277 -0.492 O03 A1IQX 13 
A1IQX O   O2  O 0 1 N N N N Y Y -3.474  -7.732  23.474 4.607  0.577  -0.929 O   A1IQX 14 
A1IQX HA  H1  H 0 1 N N N N Y N -5.078  -7.280  25.553 2.554  -0.140 1.350  HA  A1IQX 15 
A1IQX H1  H2  H 0 1 N N N N N N -8.303  -11.898 28.671 -3.158 1.737  -0.644 H1  A1IQX 16 
A1IQX H3  H3  H 0 1 N N N N N N -7.363  -11.139 30.000 -3.602 1.372  1.041  H3  A1IQX 17 
A1IQX HE1 H4  H 0 1 N N N N N N -5.427  -9.838  29.403 -1.961 -0.183 2.430  HE1 A1IQX 18 
A1IQX HB2 H5  H 0 1 N N N N N N -6.563  -9.563  24.161 1.592  -0.086 -1.545 HB2 A1IQX 19 
A1IQX HB3 H6  H 0 1 N N N N N N -4.810  -9.783  24.490 1.731  -1.558 -0.554 HB3 A1IQX 20 
A1IQX HD2 H8  H 0 1 N N N N N N -8.095  -10.516 26.206 -0.878 0.675  -1.588 HD2 A1IQX 21 
A1IQX H9  H9  H 0 1 N N N N N N -10.348 -9.521  31.117 -5.751 1.007  -0.544 H9  A1IQX 22 
A1IQX H10 H10 H 0 1 N N N N N N -9.013  -10.539 31.542 -5.985 -0.605 -0.954 H10 A1IQX 23 
A1IQX H   H11 H 0 1 N N N Y N N -7.462  -7.404  25.175 3.146  2.113  0.851  H   A1IQX 24 
A1IQX H2  H12 H 0 1 N N N Y Y N -6.863  -6.220  24.223 2.561  1.979  -0.700 H2  A1IQX 25 
A1IQX OXT OXT O 0 1 N N N N Y Y ?       ?       ?      4.538  -1.378 0.099  OXT A1IQX 26 
A1IQX HXT H13 H 0 1 N N N N Y Y ?       ?       ?      5.411  -1.577 -0.266 HXT A1IQX 27 
# 
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 
A1IQX C   O   DOUB N N 1  
A1IQX C   CA  SING N N 2  
A1IQX N   CA  SING N N 3  
A1IQX CA  CB  SING N N 4  
A1IQX CB  CG  SING N N 5  
A1IQX CG  CD2 DOUB Y N 6  
A1IQX CG  ND1 SING Y N 7  
A1IQX CD2 NE2 SING Y N 8  
A1IQX ND1 CE1 DOUB Y N 9  
A1IQX NE2 CE1 SING Y N 10 
A1IQX NE2 C04 SING N N 11 
A1IQX O03 C02 DOUB N N 12 
A1IQX C04 C02 SING N N 13 
A1IQX C02 N01 SING N N 14 
A1IQX CA  HA  SING N N 15 
A1IQX C04 H1  SING N N 16 
A1IQX C04 H3  SING N N 17 
A1IQX CE1 HE1 SING N N 18 
A1IQX CB  HB2 SING N N 19 
A1IQX CB  HB3 SING N N 20 
A1IQX CD2 HD2 SING N N 21 
A1IQX N01 H9  SING N N 22 
A1IQX N01 H10 SING N N 23 
A1IQX N   H   SING N N 24 
A1IQX N   H2  SING N N 25 
A1IQX C   OXT SING N N 26 
A1IQX OXT HXT SING N N 27 
# 
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 
A1IQX InChI            InChI                1.06  "InChI=1S/C8H12N4O3/c9-6(8(14)15)1-5-2-12(4-11-5)3-7(10)13/h2,4,6H,1,3,9H2,(H2,10,13)(H,14,15)/t6-/m0/s1" 
A1IQX InChIKey         InChI                1.06  YMBDHBKBPWARBP-LURJTMIESA-N                                                                               
A1IQX SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1cn(CC(N)=O)cn1)C(O)=O"                                                                        
A1IQX SMILES           CACTVS               3.385 "N[CH](Cc1cn(CC(N)=O)cn1)C(O)=O"                                                                          
A1IQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(ncn1CC(=O)N)C[C@@H](C(=O)O)N"                                                                        
A1IQX SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(ncn1CC(=O)N)CC(C(=O)O)N"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IQX 
_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})-2-azanyl-3-[1-(2-azanyl-2-oxidanylidene-ethyl)imidazol-4-yl]propanoic acid" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1IQX "(2~{S})-2-azanyl-3-[1-(2-azanyl-2-oxidanylidene-ethyl)imidazol-4-yl]propanoic acid" PDB ? 
2 A1IQX NE2-ethanamide-histidine                                                             PDB ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IQX 
_pdbx_chem_comp_pcm.modified_residue_id                HIS 
_pdbx_chem_comp_pcm.type                               Acetamidation 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IQX "Create component"         2024-10-02 PDBE 
A1IQX "Modify synonyms"          2024-10-02 PDBE 
A1IQX "Modify PCM"               2024-10-02 PDBE 
A1IQX "Modify PCM"               2025-01-21 PDBE 
A1IQX "Modify leaving atom flag" 2025-02-19 PDBE 
A1IQX "Initial release"          2025-02-26 RCSB 
# 
