data_VY5
# 
_chem_comp.id                                    VY5 
_chem_comp.name                                  "2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-glucopyranose" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H28 N2 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N,N'-Diacetylchitobiose" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-20 
_chem_comp.pdbx_modified_date                    2023-09-18 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        424.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VY5 
_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        8CWG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
VY5 C1  C1  C 0 1 N N S 7.899  24.410 23.056 -0.770 0.401  -0.286 C1  VY5 1  
VY5 C10 C2  C 0 1 N N S 5.848  23.638 21.203 -3.573 1.008  -0.612 C10 VY5 2  
VY5 C11 C3  C 0 1 N N N 9.323  24.645 21.106 -0.304 2.212  -1.945 C11 VY5 3  
VY5 C12 C4  C 0 1 N N N 9.467  23.221 27.586 2.153  -3.704 -0.451 C12 VY5 4  
VY5 C13 C5  C 0 1 N N N 10.305 28.321 23.420 2.489  2.716  1.171  C13 VY5 5  
VY5 C14 C6  C 0 1 N N N 3.707  22.420 23.848 -5.225 -1.456 0.561  C14 VY5 6  
VY5 C15 C7  C 0 1 N N N 10.959 28.924 22.195 2.712  4.194  0.980  C15 VY5 7  
VY5 C16 C8  C 0 1 N N N 2.235  22.608 24.160 -6.261 -1.908 1.557  C16 VY5 8  
VY5 C2  C9  C 0 1 N N R 10.137 26.445 24.993 2.868  0.395  0.530  C2  VY5 9  
VY5 C3  C10 C 0 1 N N R 6.463  24.320 23.524 -1.796 -0.132 0.719  C3  VY5 10 
VY5 C4  C11 C 0 1 N N S 9.488  25.138 24.549 1.586  -0.027 -0.194 C4  VY5 11 
VY5 C5  C12 C 0 1 N N R 11.228 26.194 26.005 4.053  -0.381 -0.052 C5  VY5 12 
VY5 C6  C13 C 0 1 N N R 7.879  24.699 21.581 -1.295 1.704  -0.895 C6  VY5 13 
VY5 C7  C14 C 0 1 N N R 5.708  23.309 22.681 -3.139 -0.323 0.009  C7  VY5 14 
VY5 C8  C15 C 0 1 N N S 10.637 25.353 27.106 3.780  -1.882 0.078  C8  VY5 15 
VY5 C9  C16 C 0 1 N N R 10.043 24.104 26.488 2.463  -2.217 -0.628 C9  VY5 16 
VY5 N1  N1  N 0 1 N N N 10.742 27.036 23.834 3.085  1.832  0.345  N1  VY5 17 
VY5 N2  N2  N 0 1 N N N 4.325  23.397 23.017 -4.147 -0.762 0.978  N2  VY5 18 
VY5 O1  O1  O 0 1 N N N 8.455  25.502 23.692 0.468  0.651  0.382  O1  VY5 19 
VY5 O10 O2  O 0 1 N N N 9.450  28.862 24.031 1.773  2.321  2.066  O10 VY5 20 
VY5 O11 O3  O 0 1 N N N 4.313  21.530 24.296 -5.360 -1.717 -0.615 O11 VY5 21 
VY5 O2  O4  O 0 1 N N N 8.989  24.476 25.650 1.408  -1.439 -0.059 O2  VY5 22 
VY5 O3  O5  O 0 1 N N N 7.187  23.726 20.917 -2.561 1.463  -1.513 O3  VY5 23 
VY5 O4  O6  O 0 1 N N N 6.421  23.896 24.833 -1.348 -1.386 1.239  O4  VY5 24 
VY5 O5  O7  O 0 1 N N N 11.696 27.419 26.479 5.242  -0.047 0.666  O5  VY5 25 
VY5 O6  O8  O 0 1 N N N 11.678 24.948 27.931 4.846  -2.616 -0.527 O6  VY5 26 
VY5 O7  O9  O 0 1 N N N 5.191  24.863 20.947 -3.762 1.977  0.422  O7  VY5 27 
VY5 O8  O10 O 0 1 N N N 9.300  24.917 19.731 -0.729 3.490  -2.422 O8  VY5 28 
VY5 O9  O11 O 0 1 N N N 8.491  23.933 28.302 0.987  -4.041 -1.206 O9  VY5 29 
VY5 H1  H1  H 0 1 N N N 8.437  23.474 23.265 -0.617 -0.335 -1.075 H1  VY5 30 
VY5 H10 H2  H 0 1 N N N 5.380  22.831 20.620 -4.507 0.868  -1.155 H10 VY5 31 
VY5 H12 H3  H 0 1 N N N 9.746  23.646 21.289 0.685  2.302  -1.496 H12 VY5 32 
VY5 H11 H4  H 0 1 N N N 9.925  25.400 21.633 -0.264 1.509  -2.776 H11 VY5 33 
VY5 H14 H5  H 0 1 N N N 9.011  22.327 27.135 2.997  -4.296 -0.803 H14 VY5 34 
VY5 H15 H6  H 0 1 N N N 10.272 22.916 28.270 1.976  -3.916 0.604  H15 VY5 35 
VY5 H24 H7  H 0 1 N N N 10.514 29.909 21.989 1.955  4.591  0.305  H24 VY5 36 
VY5 H23 H8  H 0 1 N N N 12.038 29.039 22.375 2.641  4.699  1.944  H23 VY5 37 
VY5 H25 H9  H 0 1 N N N 10.800 28.262 21.331 3.702  4.360  0.555  H25 VY5 38 
VY5 H28 H10 H 0 1 N N N 1.897  21.805 24.832 -7.051 -2.450 1.038  H28 VY5 39 
VY5 H27 H11 H 0 1 N N N 2.085  23.582 24.648 -5.795 -2.562 2.295  H27 VY5 40 
VY5 H26 H12 H 0 1 N N N 1.655  22.573 23.226 -6.686 -1.039 2.060  H26 VY5 41 
VY5 H2  H13 H 0 1 N N N 9.374  27.111 25.422 2.775  0.175  1.593  H2  VY5 42 
VY5 H3  H14 H 0 1 N N N 5.987  25.305 23.413 -1.911 0.581  1.536  H3  VY5 43 
VY5 H4  H15 H 0 1 N N N 10.237 24.526 24.024 1.663  0.230  -1.250 H4  VY5 44 
VY5 H5  H16 H 0 1 N N N 12.040 25.631 25.522 4.177  -0.122 -1.104 H5  VY5 45 
VY5 H6  H17 H 0 1 N N N 7.464  25.701 21.399 -1.409 2.452  -0.111 H6  VY5 46 
VY5 H7  H18 H 0 1 N N N 6.098  22.299 22.874 -3.035 -1.073 -0.774 H7  VY5 47 
VY5 H8  H19 H 0 1 N N N 9.865  25.916 27.651 3.707  -2.149 1.133  H8  VY5 48 
VY5 H9  H20 H 0 1 N N N 10.821 23.553 25.939 2.552  -1.988 -1.690 H9  VY5 49 
VY5 H13 H21 H 0 1 N N N 11.457 26.552 23.329 3.657  2.148  -0.371 H13 VY5 50 
VY5 H16 H22 H 0 1 N N N 3.780  24.157 22.663 -4.038 -0.554 1.919  H16 VY5 51 
VY5 H17 H23 H 0 1 N N N 6.888  24.515 25.382 -1.950 -1.782 1.883  H17 VY5 52 
VY5 H18 H24 H 0 1 N N N 12.384 27.270 27.117 6.034  -0.503 0.350  H18 VY5 53 
VY5 H19 H25 H 0 1 N N N 11.334 24.414 28.637 4.739  -3.576 -0.481 H19 VY5 54 
VY5 H20 H26 H 0 1 N N N 4.267  24.777 21.152 -4.038 2.846  0.100  H20 VY5 55 
VY5 H21 H27 H 0 1 N N N 10.186 24.894 19.388 -0.146 3.874  -3.091 H21 VY5 56 
VY5 H22 H28 H 0 1 N N N 8.133  23.380 28.986 0.731  -4.971 -1.140 H22 VY5 57 
# 
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 
VY5 O8  C11 SING N N 1  
VY5 O3  C10 SING N N 2  
VY5 O3  C6  SING N N 3  
VY5 O7  C10 SING N N 4  
VY5 C11 C6  SING N N 5  
VY5 C10 C7  SING N N 6  
VY5 C6  C1  SING N N 7  
VY5 C15 C13 SING N N 8  
VY5 C7  N2  SING N N 9  
VY5 C7  C3  SING N N 10 
VY5 N2  C14 SING N N 11 
VY5 C1  C3  SING N N 12 
VY5 C1  O1  SING N N 13 
VY5 C13 N1  SING N N 14 
VY5 C13 O10 DOUB N N 15 
VY5 C3  O4  SING N N 16 
VY5 O1  C4  SING N N 17 
VY5 N1  C2  SING N N 18 
VY5 C14 C16 SING N N 19 
VY5 C14 O11 DOUB N N 20 
VY5 C4  C2  SING N N 21 
VY5 C4  O2  SING N N 22 
VY5 C2  C5  SING N N 23 
VY5 O2  C9  SING N N 24 
VY5 C5  O5  SING N N 25 
VY5 C5  C8  SING N N 26 
VY5 C9  C8  SING N N 27 
VY5 C9  C12 SING N N 28 
VY5 C8  O6  SING N N 29 
VY5 C12 O9  SING N N 30 
VY5 C1  H1  SING N N 31 
VY5 C10 H10 SING N N 32 
VY5 C11 H12 SING N N 33 
VY5 C11 H11 SING N N 34 
VY5 C12 H14 SING N N 35 
VY5 C12 H15 SING N N 36 
VY5 C15 H24 SING N N 37 
VY5 C15 H23 SING N N 38 
VY5 C15 H25 SING N N 39 
VY5 C16 H28 SING N N 40 
VY5 C16 H27 SING N N 41 
VY5 C16 H26 SING N N 42 
VY5 C2  H2  SING N N 43 
VY5 C3  H3  SING N N 44 
VY5 C4  H4  SING N N 45 
VY5 C5  H5  SING N N 46 
VY5 C6  H6  SING N N 47 
VY5 C7  H7  SING N N 48 
VY5 C8  H8  SING N N 49 
VY5 C9  H9  SING N N 50 
VY5 N1  H13 SING N N 51 
VY5 N2  H16 SING N N 52 
VY5 O4  H17 SING N N 53 
VY5 O5  H18 SING N N 54 
VY5 O6  H19 SING N N 55 
VY5 O7  H20 SING N N 56 
VY5 O8  H21 SING N N 57 
VY5 O9  H22 SING N N 58 
# 
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 
VY5 SMILES           ACDLabs              12.01 "CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(CO)OC1O"                                                                                                                                                    
VY5 InChI            InChI                1.03  "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+/m1/s1" 
VY5 InChIKey         InChI                1.03  CDOJPCSDOXYJJF-JSCVLIECSA-N                                                                                                                                                                              
VY5 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O"                                                                                                       
VY5 SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)[CH]1O"                                                                                                                      
VY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O"                                                                                                     
VY5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)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 
VY5 "SYSTEMATIC NAME" ACDLabs              12.01 "2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-glucopyranose"                                                                                                     
VY5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      VY5 
_pdbx_chem_comp_synonyms.name         "N,N'-Diacetylchitobiose" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VY5 "Create component"   2022-05-20 RCSB 
VY5 "Modify synonyms"    2022-05-20 RCSB 
VY5 "Initial release"    2022-06-22 RCSB 
VY5 "Obsolete component" 2023-01-19 RCSB 
# 
