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VDE : Summary

Code

VDE

One-letter code

X

Molecule name

(2S)-2-azanyl-6-[4-[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]hexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-6-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]hexanoic acid

Formula

C11 H20 N6 O3

Formal charge

0

Molecular weight

284.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCCCn1cc(C[CH](N)C(N)=O)nn1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c(nnn1CCCCC(C(=O)O)N)CC(C(=O)N)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCn1cc(C[C@H](N)C(N)=O)nn1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(nnn1CCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)N)N

IUPAC InChI

InChI=1S/C11H20N6O3/c12-8(11(19)20)3-1-2-4-17-6-7(15-16-17)5-9(13)10(14)18/h6,8-9H,1-5,12-13H2,(H2,14,18)(H,19,20)/t8-,9-/m0/s1

IUPAC InChI key

OXPRPPLOGXKLGL-IUCAKERBSA-N
VDE

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-06

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned