Chemical Components in the PDB

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VNY : Summary

Code

VNY

One-letter code

X

Molecule name

PARA-BIPHENYL METHYLENE C-LINKED MANNOSIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-2-(4-phenylphenyl)prop-1-enyl]oxane-3,4,5-triol

Formula

C21 H24 O5

Formal charge

0

Molecular weight

356.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)c2ccc(cc2)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 CC(=CC1C(C(C(C(O1)CO)O)O)O)c2ccc(cc2)c3ccccc3
Canonical SMILES CACTVS 3.385 C\C(=C/[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c2ccc(cc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/c2ccc(cc2)c3ccccc3

IUPAC InChI

InChI=1S/C21H24O5/c1-13(11-17-19(23)21(25)20(24)18(12-22)26-17)14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,17-25H,12H2,1H3/b13-11+/t17-,18-,19-,20-,21-/m1/s1

IUPAC InChI key

CZOUTUOSDBYBBC-OBPXZMPXSA-N
VNY

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-27

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned