data_A1I44
# 
_chem_comp.id                                    A1I44 
_chem_comp.name                                  "(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-2-phenyl-ethyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-03 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        308.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I44 
_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        9QBE 
_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 
A1I44 C8  C1  C 0 1 N N S N N N 11.318 -136.457 12.833 -1.026 -0.480 -0.116 C8  A1I44 1  
A1I44 C11 C2  C 0 1 N N N N N N 10.961 -139.542 11.007 2.452  -1.961 0.102  C11 A1I44 2  
A1I44 C12 C3  C 0 1 N N N N N N 11.012 -139.016 13.393 1.656  -0.775 -1.944 C12 A1I44 3  
A1I44 C10 C4  C 0 1 N N R N N N 11.793 -138.873 12.107 1.215  -1.427 -0.632 C10 A1I44 4  
A1I44 N22 N1  N 0 1 N N N N N N 11.964 -136.506 14.143 -1.531 -1.819 0.217  N22 A1I44 5  
A1I44 C67 C5  C 0 1 N N N N N N 11.452 -135.024 12.291 -1.771 0.567  0.713  C67 A1I44 6  
A1I44 C66 C6  C 0 1 Y N N N N N 10.525 -134.121 12.778 -3.225 0.580  0.316  C66 A1I44 7  
A1I44 C61 C7  C 0 1 Y N N N N N 10.616 -132.806 12.370 -3.656 1.409  -0.703 C61 A1I44 8  
A1I44 C62 C8  C 0 1 Y N N N N N 9.720  -131.863 12.833 -4.990 1.421  -1.067 C62 A1I44 9  
A1I44 C63 C9  C 0 1 Y N N N N N 8.724  -132.240 13.710 -5.892 0.604  -0.412 C63 A1I44 10 
A1I44 C64 C10 C 0 1 Y N N N N N 8.636  -133.556 14.113 -5.461 -0.225 0.607  C64 A1I44 11 
A1I44 C65 C11 C 0 1 Y N N N N N 9.531  -134.500 13.649 -4.127 -0.240 0.968  C65 A1I44 12 
A1I44 C9  C12 C 0 1 N N S N N N 12.056 -137.360 11.855 0.470  -0.408 0.197  C9  A1I44 13 
A1I44 O21 O1  O 0 1 N N N N N N 13.455 -137.051 11.974 0.686  -0.663 1.586  O21 A1I44 14 
A1I44 OG1 O2  O 0 1 N N N N N N 11.555 -137.019 10.580 0.976  0.893  -0.143 OG1 A1I44 15 
A1I44 CB  C13 C 0 1 N N R N N N 12.360 -137.600 9.638  2.145  1.284  0.442  CB  A1I44 16 
A1I44 CG2 C14 C 0 1 N N N N N N 12.786 -136.500 8.689  2.483  2.705  -0.014 CG2 A1I44 17 
A1I44 CA  C15 C 0 1 N N S N N N 11.572 -138.679 8.968  3.309  0.343  0.062  CA  A1I44 18 
A1I44 C   C16 C 0 1 N N N N N N 12.097 -138.797 7.575  4.622  1.005  0.393  C   A1I44 19 
A1I44 O   O3  O 0 1 N N N N N N 13.223 -139.218 7.366  5.390  1.298  -0.491 O   A1I44 20 
A1I44 N   N2  N 0 1 N N N N N N 11.724 -139.862 9.793  3.186  -0.889 0.813  N   A1I44 21 
A1I44 O13 O4  O 0 1 N N N N N N 12.996 -139.623 12.234 0.340  -2.519 -0.925 O13 A1I44 22 
A1I44 H1  H1  H 0 1 N N N N N N 10.258 -136.743 12.897 -1.185 -0.285 -1.176 H1  A1I44 23 
A1I44 H2  H2  H 0 1 N N N N N N 10.141 -138.862 10.731 2.137  -2.714 0.824  H2  A1I44 24 
A1I44 H3  H3  H 0 1 N N N N N N 10.543 -140.477 11.409 3.121  -2.425 -0.623 H3  A1I44 25 
A1I44 H4  H4  H 0 1 N N N N N N 11.572 -138.548 14.216 2.492  -1.334 -2.365 H4  A1I44 26 
A1I44 H5  H5  H 0 1 N N N N N N 10.036 -138.521 13.286 0.825  -0.779 -2.649 H5  A1I44 27 
A1I44 H6  H6  H 0 1 N N N N N N 10.860 -140.083 13.613 1.966  0.252  -1.753 H6  A1I44 28 
A1I44 H7  H7  H 0 1 N N N N N N 11.474 -135.911 14.779 -1.395 -2.024 1.195  H7  A1I44 29 
A1I44 H8  H8  H 0 1 N N N N N N 11.950 -137.445 14.487 -2.502 -1.913 -0.041 H8  A1I44 30 
A1I44 H10 H10 H 0 1 N N N N N N 11.347 -135.063 11.197 -1.686 0.321  1.772  H10 A1I44 31 
A1I44 H11 H11 H 0 1 N N N N N N 12.455 -134.655 12.550 -1.337 1.551  0.533  H11 A1I44 32 
A1I44 H12 H12 H 0 1 N N N N N N 11.395 -132.512 11.682 -2.951 2.047  -1.214 H12 A1I44 33 
A1I44 H13 H13 H 0 1 N N N N N N 9.798  -130.835 12.510 -5.326 2.069  -1.863 H13 A1I44 34 
A1I44 H14 H14 H 0 1 N N N N N N 8.018  -131.510 14.078 -6.934 0.614  -0.696 H14 A1I44 35 
A1I44 H15 H15 H 0 1 N N N N N N 7.857  -133.852 14.800 -6.166 -0.863 1.118  H15 A1I44 36 
A1I44 H16 H16 H 0 1 N N N N N N 9.451  -135.529 13.968 -3.789 -0.891 1.761  H16 A1I44 37 
A1I44 H17 H17 H 0 1 N N N N N N 13.760 -137.292 12.841 0.235  -0.043 2.175  H17 A1I44 38 
A1I44 H18 H18 H 0 1 N N N N N N 13.256 -138.040 10.100 2.021  1.278  1.526  H18 A1I44 39 
A1I44 H19 H19 H 0 1 N N N N N N 13.359 -135.741 9.241  1.681  3.382  0.280  H19 A1I44 40 
A1I44 H20 H20 H 0 1 N N N N N N 13.414 -136.926 7.892  3.416  3.024  0.450  H20 A1I44 41 
A1I44 H21 H21 H 0 1 N N N N N N 11.894 -136.034 8.244  2.592  2.722  -1.099 H21 A1I44 42 
A1I44 H22 H22 H 0 1 N N N N N N 10.513 -138.384 8.932  3.268  0.125  -1.005 H22 A1I44 43 
A1I44 H23 H23 H 0 1 N N N N N N 11.473 -138.506 6.743  4.875  1.218  1.421  H23 A1I44 44 
A1I44 H24 H24 H 0 1 N N N N N N 11.345 -140.667 9.336  4.088  -1.214 1.125  H24 A1I44 45 
A1I44 H26 H26 H 0 1 N N N N N N 13.541 -139.237 12.910 0.737  -3.201 -1.484 H26 A1I44 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 
A1I44 O   C   DOUB N N 1  
A1I44 C   CA  SING N N 2  
A1I44 CG2 CB  SING N N 3  
A1I44 CA  CB  SING N N 4  
A1I44 CA  N   SING N N 5  
A1I44 CB  OG1 SING N N 6  
A1I44 N   C11 SING N N 7  
A1I44 OG1 C9  SING N N 8  
A1I44 C11 C10 SING N N 9  
A1I44 C9  O21 SING N N 10 
A1I44 C9  C10 SING N N 11 
A1I44 C9  C8  SING N N 12 
A1I44 C10 O13 SING N N 13 
A1I44 C10 C12 SING N N 14 
A1I44 C67 C66 SING N N 15 
A1I44 C67 C8  SING N N 16 
A1I44 C61 C66 DOUB Y N 17 
A1I44 C61 C62 SING Y N 18 
A1I44 C66 C65 SING Y N 19 
A1I44 C62 C63 DOUB Y N 20 
A1I44 C8  N22 SING N N 21 
A1I44 C65 C64 DOUB Y N 22 
A1I44 C63 C64 SING Y N 23 
A1I44 C8  H1  SING N N 24 
A1I44 C11 H2  SING N N 25 
A1I44 C11 H3  SING N N 26 
A1I44 C12 H4  SING N N 27 
A1I44 C12 H5  SING N N 28 
A1I44 C12 H6  SING N N 29 
A1I44 N22 H7  SING N N 30 
A1I44 N22 H8  SING N N 31 
A1I44 C67 H10 SING N N 32 
A1I44 C67 H11 SING N N 33 
A1I44 C61 H12 SING N N 34 
A1I44 C62 H13 SING N N 35 
A1I44 C63 H14 SING N N 36 
A1I44 C64 H15 SING N N 37 
A1I44 C65 H16 SING N N 38 
A1I44 O21 H17 SING N N 39 
A1I44 CB  H18 SING N N 40 
A1I44 CG2 H19 SING N N 41 
A1I44 CG2 H20 SING N N 42 
A1I44 CG2 H21 SING N N 43 
A1I44 CA  H22 SING N N 44 
A1I44 C   H23 SING N N 45 
A1I44 N   H24 SING N N 46 
A1I44 O13 H26 SING N N 47 
# 
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 
A1I44 InChI            InChI                1.06  "InChI=1S/C16H24N2O4/c1-11-13(9-19)18-10-15(2,20)16(21,22-11)14(17)8-12-6-4-3-5-7-12/h3-7,9,11,13-14,18,20-21H,8,10,17H2,1-2H3/t11-,13-,14+,15-,16+/m1/s1" 
A1I44 InChIKey         InChI                1.06  HWQFJOMNBYFMMA-JZYAIQKZSA-N                                                                                                                                
A1I44 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1O[C@@](O)([C@@H](N)Cc2ccccc2)[C@](C)(O)CN[C@@H]1C=O"                                                                                               
A1I44 SMILES           CACTVS               3.385 "C[CH]1O[C](O)([CH](N)Cc2ccccc2)[C](C)(O)CN[CH]1C=O"                                                                                                       
A1I44 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H](Cc2ccccc2)N)O)(C)O)C=O"                                                                                             
A1I44 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(NCC(C(O1)(C(Cc2ccccc2)N)O)(C)O)C=O"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I44 
_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-2-phenyl-ethyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I44 "Create component" 2025-03-03 PDBE 
A1I44 "Modify PCM"       2025-03-12 PDBE 
A1I44 "Initial release"  2025-10-08 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I44 
_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 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      ? 
# 
