Chemical Components in the PDB

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TIH : Summary

Code

TIH

One-letter code

A

Molecule name

BETA(2-THIENYL)ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-thiophen-2-yl-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-thiophen-2-yl-propanoic acid

Formula

C7 H9 N O2 S

Formal charge

0

Molecular weight

171.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1sccc1
SMILES CACTVS 3.341 N[CH](Cc1sccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1sccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1

IUPAC InChI key

WTOFYLAWDLQMBZ-LURJTMIESA-N
TIH

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned