Chemical Components in the PDB

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VEE : Summary

Code

VEE

One-letter code

X

Molecule name

(1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Synonyms

N-alkyl mannocyclophellitol aziridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},2~{R},3~{R},4~{R},5~{S})-5-(8-azidooctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol

Formula

C15 H30 N4 O4

Formal charge

0

Molecular weight

330.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-]
SMILES OpenEye OEToolkits 2.0.7 C1C(C(C(C(C1O)O)O)CO)NCCCCCCCCN=[N+]=[N-]
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C[C@@H]1NCCCCCCCCN=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)NCCCCCCCCN=[N+]=[N-]

IUPAC InChI

InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1

IUPAC InChI key

GOBIPKNKUJPACR-VQJWOFKYSA-N
VEE

wwPDB Information

Atom count

53 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-11

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned