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- ChemComp-VPU: [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino... -

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Basic information

EntryDatabase: PDB chemical components / ID: VPU
NameName: [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
Synonyms: N-Valeryl-PUGNAc

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Chemical information

Composition
Formula: C18H25N3O7 / Number of atoms: 53 / Formula weight: 395.407 / Formal charge: 0
Others

3gsm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VPU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GSM
History
Create componentApr 15, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)CCCC)Nc2ccccc2
CACTVS 3.341CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0CCCCC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0CCCCC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O

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InChI

InChI 1.03InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1

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InChIKey

InChI 1.03NUNQIQQEEPOGDJ-JDOAOKHLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]pentanamide (non-preferred name)
OpenEye OEToolkits 1.5.0[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate

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PDB entries

Showing all 1 items

PDB-3gsm:
Vibrio cholerae family 3 glycoside hydrolase (NagZ) bound to N-Valeryl-PUGNAc

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