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- ChemComp-VDO: [(1R,2R,3S,4S,5S)-2,3,4-TRIHYDROXY-5-{[(1S,4R,5S,6S)-4,5,6-TRIHYD... -

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Basic information

EntryDatabase: PDB chemical components / ID: VDO
NameName: [(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C14H26NO11P / Number of atoms: 53 / Formula weight: 415.33 / Formal charge: 0
Others

2wtx

Type: non-polymer / PDB classification: HETAIN / Three letter code: VDO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WTX
History
Create componentSep 25, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 10.04O=P(O)(O)OCC2C(O)C(O)C(O)C(NC1C=C(CO)C(O)C(O)C1O)C2
CACTVS 3.352OCC1=C[CH](N[CH]2C[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.352OCC1=C[C@H](N[C@H]2C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.6.1C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1

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InChIKey

InChI 1.03ZKSTYMJGEHZSFH-MBABXGOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.6.1[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]cyclohexyl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-2wtx:
Insight into the mechanism of enzymatic glycosyltransfer with retention through the synthesis and analysis of bisubstrate glycomimetics of trehalose-6-phosphate synthase

PDB-4f97:
Crystal Structure of VldE, the pseudo-glycosyltransferase, in complex with GDP and validoxylamine A 7'-phosphate

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