Chemical Components in the PDB

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33W : Summary

Code

33W

One-letter code

A

Molecule name

3-(5-bromothiophen-2-yl)-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(5-bromothiophen-2-yl)-L-alanine
OpenEye OEToolkits 1.9.2 (2S)-2-azanyl-3-(5-bromanylthiophen-2-yl)propanoic acid

Formula

C7 H8 Br N O2 S

Formal charge

0

Molecular weight

250.113 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1sc(cc1)CC(N)C(=O)O
SMILES CACTVS 3.385 N[CH](Cc1sc(Br)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(sc1CC(C(=O)O)N)Br
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1sc(Br)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(sc1C[C@@H](C(=O)O)N)Br

IUPAC InChI

InChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1

IUPAC InChI key

LKORPMMOJAJYLC-YFKPBYRVSA-N
33W

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2014-06-13

Last modified at

2014-11-07

Status

Released

Obsoleted

Not Assigned