Chemical Components in the PDB

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BPE : Summary

Code

BPE

One-letter code

C

Molecule name

(2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL

Synonyms

S-PROPYLAMINE-L-CYSTEINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-(3-aminopropylsulfanyl)propan-1-ol

Formula

C6 H16 N2 O S

Formal charge

0

Molecular weight

164.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC(N)CSCCCN
SMILES CACTVS 3.341 NCCCSC[CH](N)CO
SMILES OpenEye OEToolkits 1.5.0 C(CN)CSCC(CO)N
Canonical SMILES CACTVS 3.341 NCCCSC[C@H](N)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CN)CSC[C@@H](CO)N

IUPAC InChI

InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1

IUPAC InChI key

RYOVYWMBACBGOD-ZCFIWIBFSA-N
BPE

wwPDB Information

Atom count

26 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2005-05-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned