Chemical Components in the PDB

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B27 : Summary

Code

B27

One-letter code

T

Molecule name

(2R,3S) 3-amino-4-mercapto-2-butanol

Synonyms

(2R,3S)-3-amino-4-sulfanylbutan-2-ol

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S)-3-amino-4-sulfanylbutan-2-ol
OpenEye OEToolkits 1.5.0 (2R,3S)-3-amino-4-sulfanyl-butan-2-ol

Formula

C4 H11 N O S

Formal charge

0

Molecular weight

121.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(C)C(N)CS
SMILES CACTVS 3.341 C[CH](O)[CH](N)CS
SMILES OpenEye OEToolkits 1.5.0 CC(C(CS)N)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@H](N)CS
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H](CS)N)O

IUPAC InChI

InChI=1S/C4H11NOS/c1-3(6)4(5)2-7/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1

IUPAC InChI key

LXDJRZZMWYIUAR-QWWZWVQMSA-N
B27

wwPDB Information

Atom count

18 (7 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE COOH CARBOXY TERMINUS

Type code

ATOMP

Is modified

Yes

Standard parent

THR

Defined at

2009-05-20

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned