Chemical Components in the PDB

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8E7 : Summary

Code

8E7

One-letter code

X

Molecule name

2-(decylamino)ethane-1-thiol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(decylamino)ethane-1-thiol
OpenEye OEToolkits 2.0.6 2-(decylamino)ethanethiol

Formula

C12 H27 N S

Formal charge

0

Molecular weight

217.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCCCCCCCNCCS
SMILES CACTVS 3.385 CCCCCCCCCCNCCS
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCNCCS
Canonical SMILES CACTVS 3.385 CCCCCCCCCCNCCS
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCNCCS

IUPAC InChI

InChI=1S/C12H27NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h13-14H,2-12H2,1H3

IUPAC InChI key

WOWHRXFAFVDNAP-UHFFFAOYSA-N
8E7

wwPDB Information

Atom count

41 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-27

Last modified at

2017-06-09

Status

Released

Obsoleted

Not Assigned