Chemical Components in the PDB

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XPT : Summary

Code

XPT

One-letter code

X

Molecule name

1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane
OpenEye OEToolkits 1.7.0 1-[chloro(dipropyl)-$l^{4}-sulfanyl]propane

Formula

C9 H21 Cl S

Formal charge

0

Molecular weight

196.781 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClS(CCC)(CCC)CCC
SMILES CACTVS 3.370 CCC[S](Cl)(CCC)CCC
SMILES OpenEye OEToolkits 1.7.0 CCCS(CCC)(CCC)Cl
Canonical SMILES CACTVS 3.370 CCC[S](Cl)(CCC)CCC
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCS(CCC)(CCC)Cl

IUPAC InChI

InChI=1S/C9H21ClS/c1-4-7-11(10,8-5-2)9-6-3/h4-9H2,1-3H3

IUPAC InChI key

OKMMYIYQBZXYLN-UHFFFAOYSA-N
XPT

wwPDB Information

Atom count

32 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-24

Last modified at

2011-11-18

Status

Released

Obsoleted

Not Assigned