data_A1H2I
# 
_chem_comp.id                                    A1H2I 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-18 
_chem_comp.pdbx_modified_date                    2024-10-15 
_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                        236.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2I 
_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        8RHK 
_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 
A1H2I CA  C1  C 0 1 N N S N Y N 61.395 -135.904 39.378 2.511  -0.038 -0.332 CA  A1H2I 1  
A1H2I CG  C2  C 0 1 N N S N N N 59.622 -137.364 38.551 0.079  0.409  -0.687 CG  A1H2I 2  
A1H2I CD1 C3  C 0 1 N N N N N N 58.686 -136.422 38.636 0.174  1.859  -0.265 CD1 A1H2I 3  
A1H2I CE2 C4  C 0 1 Y N N N N N 57.617 -138.199 38.888 -1.922 1.136  0.242  CE2 A1H2I 4  
A1H2I CZ2 C5  C 0 1 Y N N N N N 56.722 -139.148 39.107 -3.242 1.059  0.681  CZ2 A1H2I 5  
A1H2I N   N1  N 0 1 N N N Y Y N 61.654 -135.793 37.965 2.722  -0.366 -1.748 N   A1H2I 6  
A1H2I CB  C6  C 0 1 N N N N N N 60.617 -137.163 39.654 1.094  -0.441 0.080  CB  A1H2I 7  
A1H2I C   C7  C 0 1 N N N N Y Y 62.704 -135.908 40.117 3.511  -0.786 0.511  C   A1H2I 8  
A1H2I O   O1  O 0 1 N N N N Y Y 63.762 -136.013 39.531 4.063  -1.765 0.067  O   A1H2I 9  
A1H2I CD2 C8  C 0 1 Y N N N N N 58.905 -138.495 38.770 -1.332 0.010  -0.318 CD2 A1H2I 10 
A1H2I CE3 C9  C 0 1 Y N N N N N 59.334 -139.739 38.844 -2.033 -1.168 -0.442 CE3 A1H2I 11 
A1H2I CZ3 C10 C 0 1 Y N N N N N 58.455 -140.761 39.070 -3.349 -1.238 -0.004 CZ3 A1H2I 12 
A1H2I O20 O2  O 0 1 N N N N N N 58.923 -142.016 39.141 -4.047 -2.399 -0.123 O20 A1H2I 13 
A1H2I CH2 C11 C 0 1 Y N N N N N 57.116 -140.470 39.207 -3.948 -0.120 0.557  CH2 A1H2I 14 
A1H2I NE1 N2  N 0 1 N N N N N N 57.478 -136.901 38.778 -1.016 2.199  0.258  NE1 A1H2I 15 
A1H2I O16 O3  O 0 1 N N N N N N 58.941 -135.254 38.470 1.144  2.580  -0.378 O16 A1H2I 16 
A1H2I HA  H1  H 0 1 N N N N Y N 60.801 -135.041 39.714 2.641  1.035  -0.184 HA  A1H2I 17 
A1H2I H1  H2  H 0 1 N N N N N N 60.132 -137.373 37.577 0.234  0.313  -1.762 H1  A1H2I 18 
A1H2I HZ2 H3  H 0 1 N N N N N N 55.678 -138.889 39.208 -3.715 1.926  1.119  HZ2 A1H2I 19 
A1H2I H   H4  H 0 1 N N N Y Y N 62.171 -134.956 37.785 2.606  -1.355 -1.911 H   A1H2I 20 
A1H2I H2  H5  H 0 1 N Y N Y Y N 62.184 -136.584 37.660 2.106  0.172  -2.339 H2  A1H2I 21 
A1H2I HB2 H7  H 0 1 N N N N N N 60.090 -137.070 40.615 0.934  -1.494 -0.150 HB2 A1H2I 22 
A1H2I HB3 H8  H 0 1 N N N N N N 61.304 -138.021 39.694 0.967  -0.280 1.151  HB3 A1H2I 23 
A1H2I HE3 H10 H 0 1 N N N N N N 60.386 -139.952 38.725 -1.561 -2.035 -0.880 HE3 A1H2I 24 
A1H2I H11 H11 H 0 1 N N N N N N 58.203 -142.614 39.301 -3.969 -2.985 0.642  H11 A1H2I 25 
A1H2I HH2 H12 H 0 1 N N N N N N 56.394 -141.252 39.388 -4.971 -0.173 0.899  HH2 A1H2I 26 
A1H2I HE1 H13 H 0 1 N N N N N N 56.623 -136.383 38.798 -1.221 3.080  0.608  HE1 A1H2I 27 
A1H2I OXT O4  O 0 1 N Y N N Y Y 62.598 -135.747 41.420 3.789  -0.365 1.755  OXT A1H2I 28 
A1H2I HXT H6  H 0 1 N Y N N Y Y 63.465 -135.728 41.809 4.437  -0.878 2.258  HXT A1H2I 29 
# 
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 
A1H2I N   CA  SING N N 1  
A1H2I O16 CD1 DOUB N N 2  
A1H2I CG  CD1 SING N N 3  
A1H2I CG  CD2 SING N N 4  
A1H2I CG  CB  SING N N 5  
A1H2I CD1 NE1 SING N N 6  
A1H2I CD2 CE3 DOUB Y N 7  
A1H2I CD2 CE2 SING Y N 8  
A1H2I NE1 CE2 SING N N 9  
A1H2I CE3 CZ3 SING Y N 10 
A1H2I CE2 CZ2 DOUB Y N 11 
A1H2I CZ3 O20 SING N N 12 
A1H2I CZ3 CH2 DOUB Y N 13 
A1H2I CZ2 CH2 SING Y N 14 
A1H2I CA  CB  SING N N 15 
A1H2I CA  C   SING N N 16 
A1H2I O   C   DOUB N N 17 
A1H2I CA  HA  SING N N 18 
A1H2I CG  H1  SING N N 19 
A1H2I CZ2 HZ2 SING N N 20 
A1H2I N   H   SING N N 21 
A1H2I N   H2  SING N N 22 
A1H2I CB  HB2 SING N N 23 
A1H2I CB  HB3 SING N N 24 
A1H2I CE3 HE3 SING N N 25 
A1H2I O20 H11 SING N N 26 
A1H2I CH2 HH2 SING N N 27 
A1H2I NE1 HE1 SING N N 28 
A1H2I C   OXT SING N N 29 
A1H2I OXT HXT SING N N 30 
# 
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 
A1H2I InChI            InChI                1.06  "InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1" 
A1H2I InChIKey         InChI                1.06  IXNGTLBBIIEEIO-YUMQZZPRSA-N                                                                                              
A1H2I SMILES_CANONICAL CACTVS               3.385 "N[C@@H](C[C@@H]1C(=O)Nc2ccc(O)cc12)C(O)=O"                                                                              
A1H2I SMILES           CACTVS               3.385 "N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O"                                                                                  
A1H2I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)[C@@H](C(=O)N2)C[C@@H](C(=O)O)N"                                                                            
A1H2I SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H2I 
_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-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-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 
A1H2I "Create component" 2024-01-18 PDBE 
A1H2I "Modify backbone"  2024-02-23 PDBE 
A1H2I "Initial release"  2024-05-01 RCSB 
A1H2I "Modify PCM"       2024-09-27 PDBE 
A1H2I "Modify PCM"       2024-10-15 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 A1H2I TRP Oxidation     "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
2 A1H2I TRP Hydroxylation "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
3 A1H2I TRP Hydrogenation "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
# 
