data_A1AVJ
# 
_chem_comp.id                                    A1AVJ 
_chem_comp.name                                  "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 7-acetamido-2-amino-2,3,7-trideoxy-L-glycero-alpha-D-allo-octopyranoside" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H32 N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-17 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        408.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVJ 
_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        9C9B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AVJ C01 C1  C 0 1 N N N N N N -6.253  -4.883  -54.648 -2.878 0.468  3.581  C01 A1AVJ 1  
A1AVJ C02 C2  C 0 1 N N N N N N -5.801  -5.773  -55.783 -3.440 0.308  2.192  C02 A1AVJ 2  
A1AVJ C05 C3  C 0 1 N N S N N N -4.461  -7.791  -56.490 -3.398 0.792  -0.196 C05 A1AVJ 3  
A1AVJ C06 C4  C 0 1 N N N N N N -2.955  -7.878  -56.311 -4.392 1.945  -0.352 C06 A1AVJ 4  
A1AVJ C18 C5  C 0 1 N N R N N N -5.068  -9.249  -56.277 -2.303 0.916  -1.257 C18 A1AVJ 5  
A1AVJ C20 C6  C 0 1 N N S N N N -6.333  -9.412  -56.762 -1.340 -0.267 -1.135 C20 A1AVJ 6  
A1AVJ C22 C7  C 0 1 N N S N N N -7.345  -9.665  -59.007 0.143  -1.361 0.399  C22 A1AVJ 7  
A1AVJ C24 C8  C 0 1 N N R N N N -8.522  -7.551  -58.962 2.099  -0.135 -0.248 C24 A1AVJ 8  
A1AVJ C25 C9  C 0 1 N N S N N N -9.918  -7.051  -58.518 2.771  0.321  -1.544 C25 A1AVJ 9  
A1AVJ C27 C10 C 0 1 N N N N N N -10.197 -5.541  -58.760 3.705  1.496  -1.248 C27 A1AVJ 10 
A1AVJ C28 C11 C 0 1 N N R N N N -9.728  -5.042  -60.134 4.775  1.057  -0.246 C28 A1AVJ 11 
A1AVJ C30 C12 C 0 1 N N S N N N -8.277  -5.464  -60.375 4.102  0.601  1.051  C30 A1AVJ 12 
A1AVJ C32 C13 C 0 1 N N R N N N -8.140  -7.007  -60.348 3.168  -0.574 0.755  C32 A1AVJ 13 
A1AVJ C34 C14 C 0 1 N N R N N N -7.581  -11.115 -58.743 -0.552 -2.708 0.186  C34 A1AVJ 14 
A1AVJ C36 C15 C 0 1 N N N N N N -7.806  -11.370 -57.385 -1.139 -2.753 -1.228 C36 A1AVJ 15 
A1AVJ C37 C16 C 0 1 N N S N N N -6.761  -10.825 -56.489 -2.095 -1.570 -1.410 C37 A1AVJ 16 
A1AVJ N04 N1  N 0 1 N N N N N N -4.950  -6.894  -55.487 -2.794 0.846  1.138  N04 A1AVJ 17 
A1AVJ N26 N2  N 0 1 N N N N N N -10.082 -7.314  -57.086 1.744  0.742  -2.506 N26 A1AVJ 18 
A1AVJ N29 N3  N 0 1 N N N N N N -9.831  -3.580  -60.180 5.672  2.185  0.038  N29 A1AVJ 19 
A1AVJ N35 N4  N 0 1 N N N N N N -8.835  -11.546 -59.531 0.423  -3.795 0.348  N35 A1AVJ 20 
A1AVJ O03 O1  O 0 1 N N N N N N -6.150  -5.539  -56.910 -4.472 -0.306 2.022  O03 A1AVJ 21 
A1AVJ O07 O2  O 0 1 N N N N N N -2.692  -8.466  -55.047 -3.690 3.189  -0.305 O07 A1AVJ 22 
A1AVJ O19 O3  O 0 1 N N N N N N -5.039  -9.557  -54.830 -1.585 2.136  -1.061 O19 A1AVJ 23 
A1AVJ O21 O4  O 0 1 N N N N N N -6.336  -9.043  -58.117 -0.794 -0.304 0.184  O21 A1AVJ 24 
A1AVJ O23 O5  O 0 1 N N N N N N -8.599  -8.982  -58.956 1.227  -1.233 -0.524 O23 A1AVJ 25 
A1AVJ O31 O6  O 0 1 N N N N N N -7.817  -5.005  -61.612 5.101  0.192  1.987  O31 A1AVJ 26 
A1AVJ O33 O7  O 0 1 N N N N N N -6.803  -7.289  -60.698 2.540  -1.000 1.966  O33 A1AVJ 27 
A1AVJ O38 O8  O 0 1 N N N N N N -7.313  -10.886 -55.105 -2.593 -1.561 -2.749 O38 A1AVJ 28 
A1AVJ H1  H1  H 0 1 N N N N N N -6.891  -4.079  -55.044 -2.728 1.526  3.793  H1  A1AVJ 29 
A1AVJ H2  H2  H 0 1 N N N N N N -6.823  -5.479  -53.920 -3.575 0.047  4.306  H2  A1AVJ 30 
A1AVJ H3  H3  H 0 1 N N N N N N -5.374  -4.444  -54.154 -1.924 -0.055 3.650  H3  A1AVJ 31 
A1AVJ H4  H4  H 0 1 N N N N N N -4.706  -7.439  -57.503 -3.920 -0.156 -0.321 H4  A1AVJ 32 
A1AVJ H5  H5  H 0 1 N N N N N N -2.521  -8.499  -57.108 -4.906 1.854  -1.309 H5  A1AVJ 33 
A1AVJ H6  H6  H 0 1 N N N N N N -2.516  -6.870  -56.351 -5.121 1.908  0.457  H6  A1AVJ 34 
A1AVJ H7  H7  H 0 1 N N N N N N -4.388  -9.949  -56.785 -2.755 0.915  -2.248 H7  A1AVJ 35 
A1AVJ H8  H8  H 0 1 N N N N N N -7.019  -8.749  -56.215 -0.533 -0.155 -1.860 H8  A1AVJ 36 
A1AVJ H9  H9  H 0 1 N N N N N N -6.962  -9.585  -60.035 0.526  -1.307 1.418  H9  A1AVJ 37 
A1AVJ H10 H10 H 0 1 N N N N N N -7.777  -7.208  -58.229 1.523  0.689  0.173  H10 A1AVJ 38 
A1AVJ H11 H11 H 0 1 N N N N N N -10.674 -7.625  -59.074 3.347  -0.504 -1.964 H11 A1AVJ 39 
A1AVJ H12 H12 H 0 1 N N N N N N -9.676  -4.962  -57.983 4.184  1.821  -2.172 H12 A1AVJ 40 
A1AVJ H13 H13 H 0 1 N N N N N N -11.281 -5.370  -58.679 3.130  2.320  -0.828 H13 A1AVJ 41 
A1AVJ H14 H14 H 0 1 N N N N N N -10.365 -5.487  -60.913 5.350  0.233  -0.666 H14 A1AVJ 42 
A1AVJ H15 H15 H 0 1 N N N N N N -7.658  -5.052  -59.564 3.527  1.426  1.471  H15 A1AVJ 43 
A1AVJ H16 H16 H 0 1 N N N N N N -8.828  -7.431  -61.094 3.744  -1.399 0.334  H16 A1AVJ 44 
A1AVJ H17 H17 H 0 1 N N N N N N -6.721  -11.695 -59.108 -1.353 -2.824 0.917  H17 A1AVJ 45 
A1AVJ H18 H18 H 0 1 N N N N N N -8.771  -10.922 -57.104 -0.333 -2.687 -1.959 H18 A1AVJ 46 
A1AVJ H19 H19 H 0 1 N N N N N N -7.852  -12.460 -57.241 -1.684 -3.687 -1.367 H19 A1AVJ 47 
A1AVJ H20 H20 H 0 1 N N N N N N -5.875  -11.475 -56.543 -2.927 -1.663 -0.712 H20 A1AVJ 48 
A1AVJ H21 H21 H 0 1 N N N N N N -4.687  -7.055  -54.536 -1.930 1.269  1.263  H21 A1AVJ 49 
A1AVJ H22 H22 H 0 1 N N N N N N -10.982 -6.994  -56.789 2.163  1.037  -3.376 H22 A1AVJ 50 
A1AVJ H23 H23 H 0 1 N N N N N N -10.005 -8.297  -56.917 1.071  0.007  -2.661 H23 A1AVJ 51 
A1AVJ H25 H25 H 0 1 N N N N N N -10.780 -3.307  -60.022 6.128  2.505  -0.803 H25 A1AVJ 52 
A1AVJ H26 H26 H 0 1 N N N N N N -9.248  -3.182  -59.472 5.174  2.939  0.488  H26 A1AVJ 53 
A1AVJ H28 H28 H 0 1 N N N N N N -9.014  -12.517 -59.369 -0.013 -4.695 0.212  H28 A1AVJ 54 
A1AVJ H29 H29 H 0 1 N N N N N N -9.621  -11.007 -59.227 1.206  -3.674 -0.277 H29 A1AVJ 55 
A1AVJ H31 H31 H 0 1 N N N N N N -1.753  -8.529  -54.916 -4.259 3.965  -0.398 H31 A1AVJ 56 
A1AVJ H32 H32 H 0 1 N N N N N N -4.156  -9.442  -54.499 -1.155 2.205  -0.198 H32 A1AVJ 57 
A1AVJ H33 H33 H 0 1 N N N N N N -7.893  -4.059  -61.647 4.746  -0.111 2.834  H33 A1AVJ 58 
A1AVJ H34 H34 H 0 1 N N N N N N -6.666  -8.229  -60.696 3.160  -1.293 2.648  H34 A1AVJ 59 
A1AVJ H35 H35 H 0 1 N N N N N N -6.672  -10.544 -54.493 -3.083 -2.358 -2.993 H35 A1AVJ 60 
# 
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 
A1AVJ O31 C30 SING N N 1  
A1AVJ O33 C32 SING N N 2  
A1AVJ C30 C32 SING N N 3  
A1AVJ C30 C28 SING N N 4  
A1AVJ C32 C24 SING N N 5  
A1AVJ N29 C28 SING N N 6  
A1AVJ C28 C27 SING N N 7  
A1AVJ N35 C34 SING N N 8  
A1AVJ C22 O23 SING N N 9  
A1AVJ C22 C34 SING N N 10 
A1AVJ C22 O21 SING N N 11 
A1AVJ C24 O23 SING N N 12 
A1AVJ C24 C25 SING N N 13 
A1AVJ C27 C25 SING N N 14 
A1AVJ C34 C36 SING N N 15 
A1AVJ C25 N26 SING N N 16 
A1AVJ O21 C20 SING N N 17 
A1AVJ C36 C37 SING N N 18 
A1AVJ O03 C02 DOUB N N 19 
A1AVJ C20 C37 SING N N 20 
A1AVJ C20 C18 SING N N 21 
A1AVJ C05 C06 SING N N 22 
A1AVJ C05 C18 SING N N 23 
A1AVJ C05 N04 SING N N 24 
A1AVJ C37 O38 SING N N 25 
A1AVJ C06 O07 SING N N 26 
A1AVJ C18 O19 SING N N 27 
A1AVJ C02 N04 SING N N 28 
A1AVJ C02 C01 SING N N 29 
A1AVJ C01 H1  SING N N 30 
A1AVJ C01 H2  SING N N 31 
A1AVJ C01 H3  SING N N 32 
A1AVJ C05 H4  SING N N 33 
A1AVJ C06 H5  SING N N 34 
A1AVJ C06 H6  SING N N 35 
A1AVJ C18 H7  SING N N 36 
A1AVJ C20 H8  SING N N 37 
A1AVJ C22 H9  SING N N 38 
A1AVJ C24 H10 SING N N 39 
A1AVJ C25 H11 SING N N 40 
A1AVJ C27 H12 SING N N 41 
A1AVJ C27 H13 SING N N 42 
A1AVJ C28 H14 SING N N 43 
A1AVJ C30 H15 SING N N 44 
A1AVJ C32 H16 SING N N 45 
A1AVJ C34 H17 SING N N 46 
A1AVJ C36 H18 SING N N 47 
A1AVJ C36 H19 SING N N 48 
A1AVJ C37 H20 SING N N 49 
A1AVJ N04 H21 SING N N 50 
A1AVJ N26 H22 SING N N 51 
A1AVJ N26 H23 SING N N 52 
A1AVJ N29 H25 SING N N 53 
A1AVJ N29 H26 SING N N 54 
A1AVJ N35 H28 SING N N 55 
A1AVJ N35 H29 SING N N 56 
A1AVJ O07 H31 SING N N 57 
A1AVJ O19 H32 SING N N 58 
A1AVJ O31 H33 SING N N 59 
A1AVJ O33 H34 SING N N 60 
A1AVJ O38 H35 SING N N 61 
# 
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 
A1AVJ SMILES           ACDLabs              12.01 "CC(=O)NC(CO)C(O)C1OC(OC2C(O)C(O)C(N)CC2N)C(N)CC1O"                                                                                                                                              
A1AVJ InChI            InChI                1.06  "InChI=1S/C16H32N4O8/c1-5(22)20-9(4-21)12(25)15-10(23)3-8(19)16(28-15)27-14-7(18)2-6(17)11(24)13(14)26/h6-16,21,23-26H,2-4,17-19H2,1H3,(H,20,22)/t6-,7+,8-,9+,10+,11+,12-,13-,14-,15+,16+/m1/s1" 
A1AVJ InChIKey         InChI                1.06  MJGXTLDNWXSQPF-JBBPOTEGSA-N                                                                                                                                                                      
A1AVJ SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H](CO)[C@@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)C[C@@H]1O"                                                                                            
A1AVJ SMILES           CACTVS               3.385 "CC(=O)N[CH](CO)[CH](O)[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O)[CH](N)C[CH]1O"                                                                                                             
A1AVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](CO)[C@H]([C@@H]1[C@H](C[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)N)N)N)O)O"                                                                                            
A1AVJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(CO)C(C1C(CC(C(O1)OC2C(CC(C(C2O)O)N)N)N)O)O"                                                                                                                                            
# 
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 
A1AVJ "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 7-acetamido-2-amino-2,3,7-trideoxy-L-glycero-alpha-D-allo-octopyranoside"                                                                              
A1AVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R},2~{S})-1-[(2~{S},3~{S},5~{R},6~{S})-5-azanyl-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-2,3-bis(oxidanyl)cyclohexyl]oxy-3-oxidanyl-oxan-2-yl]-1,3-bis(oxidanyl)propan-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AVJ "Create component" 2024-06-17 RCSB 
A1AVJ "Modify PCM"       2024-09-27 PDBE 
A1AVJ "Initial release"  2025-08-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AVJ 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical 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               C06 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
