Chemical Components in the PDB

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1X2 : Summary

Code

1X2

One-letter code

X

Molecule name

6-isothiocyanatohexylbenzene

Systematic names

ProgramVersionName
ACDLabs 12.01 (6-isothiocyanatohexyl)benzene
OpenEye OEToolkits 1.9.2 6-isothiocyanatohexylbenzene

Formula

C13 H17 N S

Formal charge

0

Molecular weight

219.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C=N/CCCCCCc1ccccc1
SMILES CACTVS 3.385 S=C=NCCCCCCc1ccccc1
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CCCCCCN=C=S
Canonical SMILES CACTVS 3.385 S=C=NCCCCCCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CCCCCCN=C=S

IUPAC InChI

InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2

IUPAC InChI key

VJNWEQGIPZMBMA-UHFFFAOYSA-N
1X2

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-25

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned