data_A1I67
# 
_chem_comp.id                                    A1I67 
_chem_comp.name                                  "(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C13 H26 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-20 
_chem_comp.pdbx_modified_date                    2025-04-03 
_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                        290.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I67 
_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        9QB4 
_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 
A1I67 N   N1  N 0 1 N N N Y Y N 62.365 -135.669 41.459 2.180  -0.648 2.056  N41 A1I67 1  
A1I67 C42 C1  C 0 1 N N S N Y N 63.480 -135.616 42.417 1.964  0.139  0.835  C42 A1I67 2  
A1I67 C43 C2  C 0 1 N N N N N N 63.384 -134.254 43.135 2.528  -0.621 -0.368 C43 A1I67 3  
A1I67 C44 C3  C 0 1 N N N N N N 64.294 -133.127 42.570 4.031  -0.831 -0.179 C44 A1I67 4  
A1I67 C46 C4  C 0 1 N N N N N N 64.851 -133.355 41.144 4.572  -1.697 -1.318 C46 A1I67 5  
A1I67 C45 C5  C 0 1 N N N N N N 63.527 -131.794 42.604 4.741  0.524  -0.187 C45 A1I67 6  
A1I67 C47 C6  C 0 1 N N S N Y N 63.365 -136.749 43.444 0.464  0.368  0.635  C47 A1I67 7  
A1I67 O48 O1  O 0 1 N N N N N N 62.092 -136.578 44.096 -0.093 0.968  1.807  O48 A1I67 8  
A1I67 OG1 O2  O 0 1 N N N N Y N 64.461 -136.520 44.328 -0.189 -0.884 0.373  OG1 A1I67 9  
A1I67 CB  C7  C 0 1 N N R N Y N 64.283 -136.990 45.649 -1.535 -0.948 0.589  CB  A1I67 10 
A1I67 CG2 C8  C 0 1 N N N N N N 64.895 -135.942 46.584 -2.022 -2.368 0.297  CG2 A1I67 11 
A1I67 CA  C9  C 0 1 N N S N Y N 64.969 -138.337 45.723 -2.299 0.044  -0.315 CA  A1I67 12 
A1I67 C   C10 C 0 1 N N N N Y Y 65.000 -138.790 47.167 -3.762 -0.317 -0.336 C   A1I67 13 
A1I67 O   O3  O 0 1 N N N N Y Y 64.121 -139.514 47.633 -4.544 0.291  0.355  O   A1I67 14 
A1I67 N2  N2  N 0 1 N N N N N N 64.192 -139.380 45.000 -2.138 1.383  0.212  N   A1I67 15 
A1I67 C58 C11 C 0 1 N N N N N N 64.458 -139.163 43.576 -1.012 2.138  -0.384 C58 A1I67 16 
A1I67 C51 C12 C 0 1 N N R N N N 63.449 -138.232 42.842 0.239  1.270  -0.556 C51 A1I67 17 
A1I67 C59 C13 C 0 1 N N N N N N 63.891 -138.281 41.367 0.076  0.408  -1.809 C59 A1I67 18 
A1I67 O60 O4  O 0 1 N N N N N N 62.141 -138.844 42.910 1.377  2.119  -0.719 O60 A1I67 19 
A1I67 H   H1  H 0 1 N N N Y Y N 62.388 -136.540 40.968 1.913  -0.124 2.876  H1  A1I67 20 
A1I67 H2  H2  H 0 1 N Y N Y Y N 61.498 -135.587 41.951 1.688  -1.527 2.012  H2  A1I67 21 
A1I67 H4  H4  H 0 1 N N N N Y N 64.444 -135.688 41.892 2.469  1.100  0.927  H4  A1I67 22 
A1I67 H5  H5  H 0 1 N N N N N N 62.341 -133.911 43.070 2.033  -1.588 -0.451 H5  A1I67 23 
A1I67 H6  H6  H 0 1 N N N N N N 63.654 -134.409 44.190 2.353  -0.044 -1.276 H6  A1I67 24 
A1I67 H7  H7  H 0 1 N N N N N N 65.155 -133.031 43.248 4.211  -1.330 0.774  H7  A1I67 25 
A1I67 H8  H8  H 0 1 N N N N N N 65.401 -134.307 41.113 5.643  -1.847 -1.184 H8  A1I67 26 
A1I67 H9  H9  H 0 1 N N N N N N 64.018 -133.389 40.426 4.067  -2.663 -1.313 H9  A1I67 27 
A1I67 H10 H10 H 0 1 N N N N N N 65.530 -132.531 40.879 4.392  -1.198 -2.271 H10 A1I67 28 
A1I67 H11 H11 H 0 1 N N N N N N 63.128 -131.626 43.615 4.561  1.023  -1.139 H11 A1I67 29 
A1I67 H12 H12 H 0 1 N N N N N N 64.208 -130.972 42.337 4.356  1.141  0.625  H12 A1I67 30 
A1I67 H13 H13 H 0 1 N N N N N N 62.696 -131.831 41.884 5.812  0.374  -0.052 H13 A1I67 31 
A1I67 H14 H14 H 0 1 N N N N N N 61.974 -137.261 44.746 0.008  0.434  2.607  H14 A1I67 32 
A1I67 H15 H15 H 0 1 N N N N Y N 63.215 -137.108 45.885 -1.740 -0.710 1.633  H15 A1I67 33 
A1I67 H16 H16 H 0 1 N N N N N N 64.778 -136.268 47.628 -1.510 -3.071 0.956  H16 A1I67 34 
A1I67 H17 H17 H 0 1 N N N N N N 65.964 -135.825 46.354 -3.096 -2.427 0.468  H17 A1I67 35 
A1I67 H18 H18 H 0 1 N N N N N N 64.382 -134.979 46.441 -1.805 -2.621 -0.741 H18 A1I67 36 
A1I67 H19 H19 H 0 1 N N N N Y N 65.991 -138.267 45.323 -1.897 -0.002 -1.327 H19 A1I67 37 
A1I67 H21 H21 H 0 1 N N N N N N 63.215 -139.281 45.191 -2.073 1.371  1.219  H21 A1I67 38 
A1I67 H23 H23 H 0 1 N N N N N N 64.443 -140.142 43.075 -1.317 2.518  -1.359 H23 A1I67 39 
A1I67 H24 H24 H 0 1 N N N N N N 65.460 -138.719 43.482 -0.769 2.981  0.264  H24 A1I67 40 
A1I67 H25 H25 H 0 1 N N N N N N 64.886 -137.824 41.267 1.059  0.154  -2.206 H25 A1I67 41 
A1I67 H26 H26 H 0 1 N N N N N N 63.933 -139.328 41.031 -0.460 -0.506 -1.555 H26 A1I67 42 
A1I67 H27 H27 H 0 1 N N N N N N 63.169 -137.727 40.749 -0.486 0.962  -2.561 H27 A1I67 43 
A1I67 H28 H28 H 0 1 N N N N N N 61.832 -138.833 43.808 1.309  2.729  -1.466 H28 A1I67 44 
A1I67 OXT O5  O 0 1 N Y N N Y Y ?      ?        ?      -4.195 -1.315 -1.122 O1  A1I67 45 
A1I67 HXT H3  H 0 1 N Y N N Y Y ?      ?        ?      -5.142 -1.510 -1.102 H3  A1I67 46 
# 
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 
A1I67 C46 C44 SING N N 1  
A1I67 C59 C51 SING N N 2  
A1I67 N   C42 SING N N 3  
A1I67 C42 C43 SING N N 4  
A1I67 C42 C47 SING N N 5  
A1I67 C44 C45 SING N N 6  
A1I67 C44 C43 SING N N 7  
A1I67 C51 O60 SING N N 8  
A1I67 C51 C47 SING N N 9  
A1I67 C51 C58 SING N N 10 
A1I67 C47 O48 SING N N 11 
A1I67 C47 OG1 SING N N 12 
A1I67 C58 N2  SING N N 13 
A1I67 OG1 CB  SING N N 14 
A1I67 N2  CA  SING N N 15 
A1I67 CB  CA  SING N N 16 
A1I67 CB  CG2 SING N N 17 
A1I67 CA  C   SING N N 18 
A1I67 C   O   DOUB N N 19 
A1I67 N   H   SING N N 20 
A1I67 N   H2  SING N N 21 
A1I67 C42 H4  SING N N 22 
A1I67 C43 H5  SING N N 23 
A1I67 C43 H6  SING N N 24 
A1I67 C44 H7  SING N N 25 
A1I67 C46 H8  SING N N 26 
A1I67 C46 H9  SING N N 27 
A1I67 C46 H10 SING N N 28 
A1I67 C45 H11 SING N N 29 
A1I67 C45 H12 SING N N 30 
A1I67 C45 H13 SING N N 31 
A1I67 O48 H14 SING N N 32 
A1I67 CB  H15 SING N N 33 
A1I67 CG2 H16 SING N N 34 
A1I67 CG2 H17 SING N N 35 
A1I67 CG2 H18 SING N N 36 
A1I67 CA  H19 SING N N 37 
A1I67 N2  H21 SING N N 38 
A1I67 C58 H23 SING N N 39 
A1I67 C58 H24 SING N N 40 
A1I67 C59 H25 SING N N 41 
A1I67 C59 H26 SING N N 42 
A1I67 C59 H27 SING N N 43 
A1I67 O60 H28 SING N N 44 
A1I67 C   OXT SING N N 45 
A1I67 OXT HXT SING N N 46 
# 
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 
A1I67 InChI            InChI                1.06  "InChI=1S/C13H26N2O5/c1-7(2)5-9(14)13(19)12(4,18)6-15-10(11(16)17)8(3)20-13/h7-10,15,18-19H,5-6,14H2,1-4H3,(H,16,17)/t8-,9+,10+,12-,13+/m1/s1" 
A1I67 InChIKey         InChI                1.06  WRFMPGAQIMAYEQ-XYNYFCMSSA-N                                                                                                                    
A1I67 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N)[C@]1(O)O[C@H](C)[C@H](NC[C@@]1(C)O)C(O)=O"                                                                                     
A1I67 SMILES           CACTVS               3.385 "CC(C)C[CH](N)[C]1(O)O[CH](C)[CH](NC[C]1(C)O)C(O)=O"                                                                                           
A1I67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H](CC(C)C)N)O)(C)O)C(=O)O"                                                                                 
A1I67 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(NCC(C(O1)(C(CC(C)C)N)O)(C)O)C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I67 
_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~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carboxylic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I67 
_pdbx_chem_comp_pcm.modified_residue_id                THR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_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 
A1I67 "Create component"         2025-03-20 PDBE 
A1I67 "Initial release"          2025-04-02 RCSB 
A1I67 "Modify leaving atom flag" 2025-04-03 PDBE 
A1I67 "Modify PCM"               2025-04-03 PDBE 
# 
