Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5LE : Summary

Code

5LE

One-letter code

X

Molecule name

(2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid

Formula

C8 H15 N5 O2

Formal charge

0

Molecular weight

213.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCn1cc(C[CH](N)C(O)=O)nn1
SMILES OpenEye OEToolkits 2.0.4 c1c(nnn1CCCN)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 NCCCn1cc(C[C@H](N)C(O)=O)nn1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1c(nnn1CCCN)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C8H15N5O2/c9-2-1-3-13-5-6(11-12-13)4-7(10)8(14)15/h5,7H,1-4,9-10H2,(H,14,15)/t7-/m0/s1

IUPAC InChI key

KITLWZLAKBJSKP-ZETCQYMHSA-N

Is part of

DW7 , 5LH
5LE

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-20

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned