Chemical Components in the PDB

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9DC : Summary

Code

9DC

One-letter code

X

Molecule name

(2S)-2,3-disulfanylpropan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2,3-disulfanylpropan-1-ol
OpenEye OEToolkits 2.0.6 (2~{S})-2,3-bis(sulfanyl)propan-1-ol

Formula

C3 H8 O S2

Formal charge

0

Molecular weight

124.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC(S)CS
SMILES CACTVS 3.385 OC[CH](S)CS
SMILES OpenEye OEToolkits 2.0.6 C(C(CS)S)O
Canonical SMILES CACTVS 3.385 OC[C@H](S)CS
Canonical SMILES OpenEye OEToolkits 2.0.6 C([C@@H](CS)S)O

IUPAC InChI

InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2/t3-/m0/s1

IUPAC InChI key

WQABCVAJNWAXTE-VKHMYHEASA-N
9DC

wwPDB Information

Atom count

14 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-20

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned