Chemical Components in the PDB

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PBB : Summary

Code

PBB

One-letter code

C

Molecule name

S-(4-BROMOBENZYL)CYSTEINE

Systematic names

ProgramVersionName
ACDLabs 10.04 S-(4-bromobenzyl)-L-cysteine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid

Formula

C10 H12 Br N O2 S

Formal charge

0

Molecular weight

290.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccc(cc1)CSCC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](CSCc1ccc(Br)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CSCC(C(=O)O)N)Br
Canonical SMILES CACTVS 3.341 N[C@@H](CSCc1ccc(Br)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CSC[C@@H](C(=O)O)N)Br

IUPAC InChI

InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

IUPAC InChI key

QZGWXEMBSFZEBK-VIFPVBQESA-N
PBB

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned