Chemical Components in the PDB

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9U6 : Summary

Code

9U6

One-letter code

X

Molecule name

3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine
OpenEye OEToolkits 2.0.6 (2~{R})-2-azanyl-3-[2-(phenylmethoxycarbonylamino)ethylselanyl]propanoic acid

Formula

C13 H18 N2 O4 Se

Formal charge

0

Molecular weight

345.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(COC(=O)NCC[Se]CC(C(O)=O)N)ccccc1
SMILES CACTVS 3.385 N[CH](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)COC(=O)NCC[Se]CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)COC(=O)NCC[Se]C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C13H18N2O4Se/c14-11(12(16)17)9-20-7-6-15-13(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1

IUPAC InChI key

JNNNCAOHWXXURB-NSHDSACASA-N
9U6

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-01

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned