Chemical Components in the PDB

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ZSS : Summary

Code

ZSS

One-letter code

X

Molecule name

(1R)-1-(4-chlorophenyl)ethyl carbamimidothioate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-1-(4-chlorophenyl)ethyl carbamimidothioate
OpenEye OEToolkits 2.0.7 [(1~{R})-1-(4-chlorophenyl)ethyl] carbamimidothioate

Formula

C9 H11 Cl N2 S

Formal charge

0

Molecular weight

214.715 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)C(C)SC(=N)N
SMILES CACTVS 3.385 C[CH](SC(N)=N)c1ccc(Cl)cc1
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)Cl)SC(=N)N
Canonical SMILES CACTVS 3.385 C[C@@H](SC(N)=N)c1ccc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\S[C@H](C)c1ccc(cc1)Cl

IUPAC InChI

InChI=1S/C9H11ClN2S/c1-6(13-9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H3,11,12)/t6-/m1/s1

IUPAC InChI key

LMPMLIXDHLWEBJ-ZCFIWIBFSA-N
ZSS

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-28

Last modified at

2021-08-27

Status

Released

Obsoleted

Not Assigned