Chemical Components in the PDB

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F06 : Summary

Code

F06

One-letter code

X

Molecule name

2-chlorobenzyl carbamimidothioate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chlorobenzyl carbamimidothioate
OpenEye OEToolkits 1.7.0 (2-chlorophenyl)methyl carbamimidothioate

Formula

C8 H9 Cl N2 S

Formal charge

0

Molecular weight

200.688 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1CSC(=[N@H])N
SMILES CACTVS 3.370 NC(=N)SCc1ccccc1Cl
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)CSC(=N)N)Cl
Canonical SMILES CACTVS 3.370 NC(=N)SCc1ccccc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\N)/SCc1ccccc1Cl

IUPAC InChI

InChI=1S/C8H9ClN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)

IUPAC InChI key

SFKYKNIIEFCNBX-UHFFFAOYSA-N
F06

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-16

Last modified at

2011-10-28

Status

Released

Obsoleted

Not Assigned