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- ChemComp-HD4: 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-r... -

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Basic information

EntryDatabase: PDB chemical components / ID: HD4
NameName: 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol
Synonyms: 4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol;

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Chemical information

Composition
Formula: C13H26NO13P / Number of atoms: 54 / Formula weight: 435.318 / Formal charge: 0
Others

6dw2

NAG

Type: D-saccharide / PDB classification: ATOMS / Three letter code: HD4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DW2 / Parent comp.: NAG
History
Create componentJun 26, 2018
Initial releaseAug 29, 2018
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C1(OC(CO)C(O)C(COP(O)(O)=O)O)C(NC(C)=O)C(C(C(O1)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CO)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NC1C(C(C(OC1OC(CO)C(C(COP(=O)(O)O)O)O)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@H](COP(=O)(O)O)O)O)CO)O)O

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InChI

InChI 1.03InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)8(3-16)27-13(9)26-7(2-15)10(19)6(18)4-25-28(22,23)24/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13+/m0/s1

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InChIKey

InChI 1.03UTDJSTSCOBYMHN-SKCKNYEVSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol
OpenEye OEToolkits 2.0.6[(2~{S},3~{S},4~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,

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PDB entries

Showing all 3 items

PDB-6dw2:
Structure of the 6078 Antibody Fab fragment bound to a Staphylococcus aureus wall techoic acid analog

PDB-6dwa:
Structure of the 4497 Antibody Fab fragment bound to a Staphylococcus aureus wall techoic acid analog

PDB-6dwi:
Structure of the 4462 Antibody Fab fragment bound to a Staphylococcus aureus wall techoic acid analog

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