data_A1AVA
# 
_chem_comp.id                                    A1AVA 
_chem_comp.name                                  2-acetamido-2,3-dideoxy-D-ribo-hexitol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H17 N O5" 
_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                    2025-08-01 
_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                        207.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVA 
_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        9C9A 
_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 
A1AVA C01 C1  C 0 1 N N N N N N 20.645 -4.759 -21.346 3.329  -2.273 -0.628 C01 A1AVA 1  
A1AVA C02 C2  C 0 1 N N N N N N 21.851 -5.689 -21.476 2.754  -1.141 0.184  C02 A1AVA 2  
A1AVA C05 C3  C 0 1 N N R N N N 23.404 -6.964 -23.091 1.225  0.737  0.453  C05 A1AVA 3  
A1AVA C06 C4  C 0 1 N N N N N N 24.463 -6.215 -23.909 -0.191 1.048  -0.037 C06 A1AVA 4  
A1AVA C07 C5  C 0 1 N N S N N N 25.413 -5.307 -23.133 -1.101 -0.152 0.238  C07 A1AVA 5  
A1AVA C09 C6  C 0 1 N N R N N N 25.983 -4.265 -24.099 -2.541 0.204  -0.136 C09 A1AVA 6  
A1AVA C11 C7  C 0 1 N N N N N N 25.690 -2.850 -23.596 -3.450 -0.995 0.139  C11 A1AVA 7  
A1AVA C13 C8  C 0 1 N N N N N N 22.919 -8.017 -24.073 2.104  1.978  0.292  C13 A1AVA 8  
A1AVA N04 N1  N 0 1 N N N N N N 22.275 -6.086 -22.813 1.784  -0.363 -0.337 N04 A1AVA 9  
A1AVA O03 O1  O 0 1 N N N N N N 22.422 -6.064 -20.499 3.164  -0.931 1.306  O03 A1AVA 10 
A1AVA O08 O2  O 0 1 N N N N N N 24.725 -4.660 -22.101 -0.667 -1.267 -0.542 O08 A1AVA 11 
A1AVA O10 O3  O 0 1 N N N N N N 27.370 -4.443 -24.231 -2.974 1.320  0.644  O10 A1AVA 12 
A1AVA O12 O4  O 0 1 N N N N N N 24.429 -2.443 -24.054 -4.773 -0.705 -0.318 O12 A1AVA 13 
A1AVA O14 O5  O 0 1 N N N N N N 22.650 -7.314 -25.263 2.056  2.424  -1.065 O14 A1AVA 14 
A1AVA H1  H1  H 0 1 N N N N N N 20.457 -4.548 -20.283 2.755  -3.181 -0.445 H1  A1AVA 15 
A1AVA H2  H2  H 0 1 N N N N N N 20.850 -3.817 -21.876 3.281  -2.021 -1.688 H2  A1AVA 16 
A1AVA H3  H3  H 0 1 N N N N N N 19.760 -5.242 -21.786 4.368  -2.436 -0.340 H3  A1AVA 17 
A1AVA H4  H4  H 0 1 N N N N N N 23.832 -7.414 -22.183 1.191  0.449  1.503  H4  A1AVA 18 
A1AVA H5  H5  H 0 1 N N N N N N 23.935 -5.593 -24.647 -0.573 1.922  0.489  H5  A1AVA 19 
A1AVA H6  H6  H 0 1 N N N N N N 25.073 -6.966 -24.432 -0.169 1.248  -1.108 H6  A1AVA 20 
A1AVA H7  H7  H 0 1 N N N N N N 26.240 -5.912 -22.732 -1.053 -0.408 1.297  H7  A1AVA 21 
A1AVA H8  H8  H 0 1 N N N N N N 25.492 -4.394 -25.075 -2.588 0.461  -1.195 H8  A1AVA 22 
A1AVA H9  H9  H 0 1 N N N N N N 25.701 -2.842 -22.496 -3.068 -1.870 -0.387 H9  A1AVA 23 
A1AVA H10 H10 H 0 1 N N N N N N 26.458 -2.160 -23.975 -3.472 -1.196 1.210  H10 A1AVA 24 
A1AVA H11 H11 H 0 1 N N N N N N 22.007 -8.504 -23.698 1.740  2.769  0.947  H11 A1AVA 25 
A1AVA H12 H12 H 0 1 N N N N N N 23.697 -8.776 -24.241 3.132  1.732  0.557  H12 A1AVA 26 
A1AVA H13 H13 H 0 1 N N N N N N 21.756 -5.732 -23.591 1.456  -0.532 -1.234 H13 A1AVA 27 
A1AVA H14 H14 H 0 1 N N N N N N 24.371 -5.307 -21.502 -0.683 -1.110 -1.496 H14 A1AVA 28 
A1AVA H15 H15 H 0 1 N N N N N N 27.549 -5.322 -24.543 -2.958 1.163  1.598  H15 A1AVA 29 
A1AVA H16 H16 H 0 1 N N N N N N 24.247 -1.564 -23.742 -5.405 -1.423 -0.175 H16 A1AVA 30 
A1AVA H17 H17 H 0 1 N N N N N N 22.340 -7.920 -25.926 2.591  3.210  -1.241 H17 A1AVA 31 
# 
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 
A1AVA O14 C13 SING N N 1  
A1AVA O10 C09 SING N N 2  
A1AVA C09 C11 SING N N 3  
A1AVA C09 C07 SING N N 4  
A1AVA C13 C05 SING N N 5  
A1AVA O12 C11 SING N N 6  
A1AVA C06 C07 SING N N 7  
A1AVA C06 C05 SING N N 8  
A1AVA C07 O08 SING N N 9  
A1AVA C05 N04 SING N N 10 
A1AVA N04 C02 SING N N 11 
A1AVA C02 C01 SING N N 12 
A1AVA C02 O03 DOUB N N 13 
A1AVA C01 H1  SING N N 14 
A1AVA C01 H2  SING N N 15 
A1AVA C01 H3  SING N N 16 
A1AVA C05 H4  SING N N 17 
A1AVA C06 H5  SING N N 18 
A1AVA C06 H6  SING N N 19 
A1AVA C07 H7  SING N N 20 
A1AVA C09 H8  SING N N 21 
A1AVA C11 H9  SING N N 22 
A1AVA C11 H10 SING N N 23 
A1AVA C13 H11 SING N N 24 
A1AVA C13 H12 SING N N 25 
A1AVA N04 H13 SING N N 26 
A1AVA O08 H14 SING N N 27 
A1AVA O10 H15 SING N N 28 
A1AVA O12 H16 SING N N 29 
A1AVA O14 H17 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 
A1AVA SMILES           ACDLabs              12.01 "OC(CC(NC(C)=O)CO)C(O)CO"                                                                                  
A1AVA InChI            InChI                1.06  "InChI=1S/C8H17NO5/c1-5(12)9-6(3-10)2-7(13)8(14)4-11/h6-8,10-11,13-14H,2-4H2,1H3,(H,9,12)/t6-,7+,8-/m1/s1" 
A1AVA InChIKey         InChI                1.06  LGGVICIJYZNZDM-GJMOJQLCSA-N                                                                                
A1AVA SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H](CO)C[C@H](O)[C@H](O)CO"                                                                     
A1AVA SMILES           CACTVS               3.385 "CC(=O)N[CH](CO)C[CH](O)[CH](O)CO"                                                                         
A1AVA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@H](C[C@@H]([C@@H](CO)O)O)CO"                                                                    
A1AVA SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(CC(C(CO)O)O)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 
A1AVA "SYSTEMATIC NAME" ACDLabs              12.01 2-acetamido-2,3-dideoxy-D-ribo-hexitol                                      
A1AVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{R},4~{S},5~{R})-1,4,5,6-tetrakis(oxidanyl)hexan-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 
A1AVA "Create component" 2024-06-14 RCSB 
A1AVA "Modify PCM"       2024-09-27 PDBE 
A1AVA "Initial release"  2025-08-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AVA 
_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               C13 
_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      ? 
# 
