Chemical Components in the PDB

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ZT9 : Summary

Code

ZT9

One-letter code

X

Molecule name

(2R)-amino(4-methoxyphenyl)ethanethioic O-acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-amino(4-methoxyphenyl)ethanethioic O-acid
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-2-(4-methoxyphenyl)ethanethioic O-acid

Formula

C9 H11 N O2 S

Formal charge

0

Molecular weight

197.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc(cc1)C(N)C(O)=S
SMILES CACTVS 3.385 COc1ccc(cc1)[CH](N)C(O)=S
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C(C(=S)O)N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@@H](N)C(O)=S
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)[C@H](C(=S)O)N

IUPAC InChI

InChI=1S/C9H11NO2S/c1-12-7-4-2-6(3-5-7)8(10)9(11)13/h2-5,8H,10H2,1H3,(H,11,13)/t8-/m1/s1

IUPAC InChI key

INSVIGJTBISSTF-MRVPVSSYSA-N
ZT9

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

D-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-30

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned