Chemical Components in the PDB

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13E : Summary

Code

13E

One-letter code

X

Molecule name

N-[(2S)-2-amino-3-phenylpropyl]-L-methionine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-2-amino-3-phenylpropyl]-L-methionine
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2S)-2-azanyl-3-phenyl-propyl]amino]-4-methylsulfanyl-butanoic acid

Formula

C14 H22 N2 O2 S

Formal charge

0

Molecular weight

282.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NCC(N)Cc1ccccc1)CCSC
SMILES CACTVS 3.385 CSCC[CH](NC[CH](N)Cc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CSCCC(C(=O)O)NCC(Cc1ccccc1)N
Canonical SMILES CACTVS 3.385 CSCC[C@H](NC[C@@H](N)Cc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CSCC[C@@H](C(=O)O)NC[C@H](Cc1ccccc1)N

IUPAC InChI

InChI=1S/C14H22N2O2S/c1-19-8-7-13(14(17)18)16-10-12(15)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10,15H2,1H3,(H,17,18)/t12-,13-/m0/s1

IUPAC InChI key

NHMOMUGXIBIDTK-STQMWFEESA-N
13E

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-02

Last modified at

2015-12-08

Status

Released

Obsoleted

Not Assigned