data_A1AU6
# 
_chem_comp.id                                    A1AU6 
_chem_comp.name                                  "N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H30 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-14 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        346.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AU6 
_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        9C98 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1AU6 N1  N1  N 0 1 N N N N N N -57.798 15.086 -41.429 2.999  -0.294 0.257  N1  A1AU6 1  
A1AU6 C4  C1  C 0 1 N N N N N N -58.535 15.271 -40.189 4.248  -0.293 -0.250 C4  A1AU6 2  
A1AU6 C5  C2  C 0 1 N N S N N N -58.242 13.952 -42.223 1.867  -0.685 -0.586 C5  A1AU6 3  
A1AU6 C6  C3  C 0 1 N N N N N N -58.088 12.549 -41.646 1.723  -2.208 -0.573 C6  A1AU6 4  
A1AU6 C7  C4  C 0 1 N N N N N N -59.420 14.244 -43.148 0.604  -0.056 -0.055 C7  A1AU6 5  
A1AU6 C8  C5  C 0 1 N N S N N N -60.230 14.168 -45.577 -1.798 0.334  -0.159 C8  A1AU6 6  
A1AU6 C10 C6  C 0 1 N N N N N N -61.054 16.711 -45.624 -0.797 2.623  -0.188 C10 A1AU6 7  
A1AU6 C13 C7  C 0 1 N N N N N N -59.808 13.331 -46.784 -2.987 -0.491 -0.581 C13 A1AU6 8  
A1AU6 C15 C8  C 0 1 N N N N N N -58.887 10.942 -47.275 -5.439 -0.725 -0.863 C15 A1AU6 9  
A1AU6 C1  C9  C 0 1 N N N N N N -60.667 16.737 -38.450 7.891  0.421  0.690  C1  A1AU6 10 
A1AU6 C11 C10 C 0 1 N N N N N N -60.984 18.027 -46.404 -0.862 4.004  -0.844 C11 A1AU6 11 
A1AU6 C12 C11 C 0 1 N N N N N N -62.037 16.581 -44.462 -0.931 2.771  1.329  C12 A1AU6 12 
A1AU6 C14 C12 C 0 1 N N N N N N -60.078 11.805 -46.819 -4.322 -0.285 0.086  C14 A1AU6 13 
A1AU6 C16 C13 C 0 1 N N N N N N -60.355 11.336 -45.383 -4.385 -1.118 1.368  C16 A1AU6 14 
A1AU6 C2  C14 C 0 1 N N N N N N -59.237 16.379 -38.043 6.707  0.020  -0.193 C2  A1AU6 15 
A1AU6 C3  C15 C 0 1 N N N N N N -58.245 16.403 -39.210 5.414  0.103  0.620  C3  A1AU6 16 
A1AU6 C9  C16 C 0 1 N N N N N N -59.973 15.652 -45.886 -1.937 1.752  -0.718 C9  A1AU6 17 
A1AU6 N2  N2  N 0 1 N N N N N N -59.253 13.897 -44.543 -0.571 -0.277 -0.676 N2  A1AU6 18 
A1AU6 O1  O1  O 0 1 N N N N N N -59.390 14.500 -39.913 4.434  -0.610 -1.405 O1  A1AU6 19 
A1AU6 O2  O2  O 0 1 N N N N N N -56.878 12.055 -42.147 1.380  -2.643 0.744  O2  A1AU6 20 
A1AU6 O3  O3  O 0 1 N N N N N N -60.449 14.667 -42.740 0.647  0.649  0.931  O3  A1AU6 21 
A1AU6 O4  O4  O 0 1 N N N N N N -58.988 13.823 -47.471 -2.869 -1.317 -1.454 O4  A1AU6 22 
A1AU6 O5  O5  O 0 1 N N N N N N -57.710 11.662 -47.510 -6.707 -0.422 -0.278 O5  A1AU6 23 
A1AU6 O6  O6  O 0 1 N N N N N N -61.729 11.125 -45.196 -3.418 -0.631 2.300  O6  A1AU6 24 
A1AU6 H1  H1  H 0 1 N N N N N N -57.050 15.687 -41.711 2.851  -0.041 1.182  H1  A1AU6 25 
A1AU6 H2  H2  H 0 1 N N N N N N -57.435 13.924 -42.970 2.040  -0.345 -1.607 H2  A1AU6 26 
A1AU6 H3  H3  H 0 1 N N N N N N -58.058 12.589 -40.547 0.938  -2.504 -1.269 H3  A1AU6 27 
A1AU6 H4  H4  H 0 1 N N N N N N -58.924 11.910 -41.967 2.666  -2.665 -0.873 H4  A1AU6 28 
A1AU6 H5  H5  H 0 1 N N N N N N -61.269 13.976 -45.271 -1.753 0.376  0.929  H5  A1AU6 29 
A1AU6 H6  H6  H 0 1 N N N N N N -61.753 16.257 -46.341 0.159  2.154  -0.424 H6  A1AU6 30 
A1AU6 H7  H7  H 0 1 N N N N N N -58.684 10.195 -46.493 -5.341 -0.195 -1.810 H7  A1AU6 31 
A1AU6 H8  H8  H 0 1 N N N N N N -59.169 10.430 -48.207 -5.366 -1.798 -1.037 H8  A1AU6 32 
A1AU6 H9  H9  H 0 1 N N N N N N -61.321 16.700 -37.566 8.812  0.362  0.111  H9  A1AU6 33 
A1AU6 H10 H10 H 0 1 N N N N N N -60.684 17.751 -38.876 7.749  1.442  1.045  H10 A1AU6 34 
A1AU6 H11 H11 H 0 1 N N N N N N -61.025 16.018 -39.201 7.954  -0.255 1.543  H11 A1AU6 35 
A1AU6 H12 H12 H 0 1 N N N N N N -60.228 17.943 -47.199 -0.050 4.624  -0.466 H12 A1AU6 36 
A1AU6 H13 H13 H 0 1 N N N N N N -61.966 18.240 -46.852 -0.766 3.898  -1.924 H13 A1AU6 37 
A1AU6 H14 H14 H 0 1 N N N N N N -60.708 18.844 -45.721 -1.818 4.472  -0.608 H14 A1AU6 38 
A1AU6 H15 H15 H 0 1 N N N N N N -61.953 15.577 -44.020 -1.887 3.240  1.564  H15 A1AU6 39 
A1AU6 H16 H16 H 0 1 N N N N N N -61.804 17.338 -43.699 -0.884 1.788  1.796  H16 A1AU6 40 
A1AU6 H17 H17 H 0 1 N N N N N N -63.062 16.734 -44.830 -0.119 3.392  1.707  H17 A1AU6 41 
A1AU6 H18 H18 H 0 1 N N N N N N -60.952 11.599 -47.454 -4.447 0.769  0.331  H18 A1AU6 42 
A1AU6 H19 H19 H 0 1 N N N N N N -59.815 10.396 -45.198 -5.381 -1.039 1.804  H19 A1AU6 43 
A1AU6 H20 H20 H 0 1 N N N N N N -60.006 12.104 -44.677 -4.172 -2.161 1.135  H20 A1AU6 44 
A1AU6 H21 H21 H 0 1 N N N N N N -58.900 17.101 -37.285 6.645  0.695  -1.046 H21 A1AU6 45 
A1AU6 H22 H22 H 0 1 N N N N N N -59.241 15.368 -37.610 6.849  -1.001 -0.548 H22 A1AU6 46 
A1AU6 H23 H23 H 0 1 N N N N N N -58.330 17.365 -39.736 5.272  1.123  0.975  H23 A1AU6 47 
A1AU6 H24 H24 H 0 1 N N N N N N -57.224 16.288 -38.818 5.477  -0.573 1.473  H24 A1AU6 48 
A1AU6 H25 H25 H 0 1 N N N N N N -59.730 15.711 -46.957 -1.893 1.718  -1.807 H25 A1AU6 49 
A1AU6 H26 H26 H 0 1 N N N N N N -59.095 15.948 -45.293 -2.892 2.174  -0.406 H26 A1AU6 50 
A1AU6 H27 H27 H 0 1 N N N N N N -58.405 13.439 -44.811 -0.605 -0.841 -1.464 H27 A1AU6 51 
A1AU6 H28 H28 H 0 1 N N N N N N -56.733 11.177 -41.816 1.273  -3.600 0.826  H28 A1AU6 52 
A1AU6 H29 H29 H 0 1 N N N N N N -57.908 12.590 -47.548 -7.464 -0.674 -0.825 H29 A1AU6 53 
A1AU6 H30 H30 H 0 1 N N N N N N -61.887 10.836 -44.305 -3.401 -1.113 3.138  H30 A1AU6 54 
# 
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 
A1AU6 C1  C2  SING N N 1  
A1AU6 C10 C11 SING N N 2  
A1AU6 C10 C12 SING N N 3  
A1AU6 C10 C9  SING N N 4  
A1AU6 C13 C14 SING N N 5  
A1AU6 C13 C8  SING N N 6  
A1AU6 C13 O4  DOUB N N 7  
A1AU6 C14 C15 SING N N 8  
A1AU6 C14 C16 SING N N 9  
A1AU6 C15 O5  SING N N 10 
A1AU6 C16 O6  SING N N 11 
A1AU6 C2  C3  SING N N 12 
A1AU6 C3  C4  SING N N 13 
A1AU6 C4  N1  SING N N 14 
A1AU6 C4  O1  DOUB N N 15 
A1AU6 C5  C6  SING N N 16 
A1AU6 C5  C7  SING N N 17 
A1AU6 C5  N1  SING N N 18 
A1AU6 C6  O2  SING N N 19 
A1AU6 C7  N2  SING N N 20 
A1AU6 C7  O3  DOUB N N 21 
A1AU6 C8  C9  SING N N 22 
A1AU6 C8  N2  SING N N 23 
A1AU6 N1  H1  SING N N 24 
A1AU6 C5  H2  SING N N 25 
A1AU6 C6  H3  SING N N 26 
A1AU6 C6  H4  SING N N 27 
A1AU6 C8  H5  SING N N 28 
A1AU6 C10 H6  SING N N 29 
A1AU6 C15 H7  SING N N 30 
A1AU6 C15 H8  SING N N 31 
A1AU6 C1  H9  SING N N 32 
A1AU6 C1  H10 SING N N 33 
A1AU6 C1  H11 SING N N 34 
A1AU6 C11 H12 SING N N 35 
A1AU6 C11 H13 SING N N 36 
A1AU6 C11 H14 SING N N 37 
A1AU6 C12 H15 SING N N 38 
A1AU6 C12 H16 SING N N 39 
A1AU6 C12 H17 SING N N 40 
A1AU6 C14 H18 SING N N 41 
A1AU6 C16 H19 SING N N 42 
A1AU6 C16 H20 SING N N 43 
A1AU6 C2  H21 SING N N 44 
A1AU6 C2  H22 SING N N 45 
A1AU6 C3  H23 SING N N 46 
A1AU6 C3  H24 SING N N 47 
A1AU6 C9  H25 SING N N 48 
A1AU6 C9  H26 SING N N 49 
A1AU6 N2  H27 SING N N 50 
A1AU6 O2  H28 SING N N 51 
A1AU6 O5  H29 SING N N 52 
A1AU6 O6  H30 SING N N 53 
# 
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 
A1AU6 SMILES           ACDLabs              12.01 "O=C(NC(CC(C)C)C(=O)C(CO)CO)C(NC(=O)CCC)CO"                                                                                                       
A1AU6 InChI            InChI                1.06  "InChI=1S/C16H30N2O6/c1-4-5-14(22)17-13(9-21)16(24)18-12(6-10(2)3)15(23)11(7-19)8-20/h10-13,19-21H,4-9H2,1-3H3,(H,17,22)(H,18,24)/t12-,13-/m0/s1" 
A1AU6 InChIKey         InChI                1.06  BLSDXMAVUOSXGC-STQMWFEESA-N                                                                                                                       
A1AU6 SMILES_CANONICAL CACTVS               3.385 "CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO"                                                                                             
A1AU6 SMILES           CACTVS               3.385 "CCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)C(CO)CO"                                                                                                 
A1AU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO"                                                                                             
A1AU6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)C(CO)CO"                                                                                                       
# 
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 
A1AU6 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide"                                  
A1AU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-[[(4~{S})-2-(hydroxymethyl)-6-methyl-1-oxidanyl-3-oxidanylidene-heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AU6 "Create component" 2024-06-14 RCSB 
A1AU6 "Initial release"  2025-04-30 RCSB 
# 
