Chemical Components in the PDB

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DCD : Summary

Code

DCD

One-letter code

X

Molecule name

DIETHYLCARBAMODITHIOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 diethylcarbamodithioic acid
OpenEye OEToolkits 1.5.0 diethylaminomethanedithioic acid

Formula

C5 H11 N S2

Formal charge

0

Molecular weight

149.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C(S)N(CC)CC
SMILES CACTVS 3.341 CCN(CC)C(S)=S
SMILES OpenEye OEToolkits 1.5.0 CCN(CC)C(=S)S
Canonical SMILES CACTVS 3.341 CCN(CC)C(S)=S
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(CC)C(=S)S

IUPAC InChI

InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

IUPAC InChI key

LMBWSYZSUOEYSN-UHFFFAOYSA-N
DCD

wwPDB Information

Atom count

19 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned