Chemical Components in the PDB

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IS9 : Summary

Code

IS9

One-letter code

X

Molecule name

dimethylcarbamodithioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 dimethylcarbamodithioic acid

Formula

C3 H7 N S2

Formal charge

0

Molecular weight

121.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(S)=S
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=S)S
Canonical SMILES CACTVS 3.385 CN(C)C(S)=S
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=S)S

IUPAC InChI

InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)

IUPAC InChI key

MZGNSEAPZQGJRB-UHFFFAOYSA-N
IS9

wwPDB Information

Atom count

13 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-03

Last modified at

2023-10-27

Status

Released

Obsoleted

Not Assigned