Chemical Components in the PDB

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VDM : Summary

Code

VDM

One-letter code

X

Molecule name

(1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL

Synonyms

VALIDOXYLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2S,3R,6S)-4-(hydroxymethyl)-6-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol
OpenEye OEToolkits 1.5.0 (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]cyclohex-4-ene-1,2,3-triol

Formula

C14 H25 N O8

Formal charge

0

Molecular weight

335.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC2C(NC1C=C(CO)C(O)C(O)C1O)CC(C(O)C2O)CO
SMILES CACTVS 3.341 OC[CH]1C[CH](N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO
Canonical SMILES CACTVS 3.341 OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[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)CO

IUPAC InChI

InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1

IUPAC InChI key

YCJYNBLLJHFIIW-MBABXGOBSA-N
VDM

wwPDB Information

Atom count

48 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-25

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned