Chemical Components in the PDB

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298 : Summary

Code

298

One-letter code

X

Molecule name

N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine
OpenEye OEToolkits 1.5.0 (Z)-N-[4-[[(E)-but-2-enylidene]amino]butyl]but-2-en-1-imine

Formula

C12 H20 N2

Formal charge

0

Molecular weight

192.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N(=C\C=C\C)\CCCC/N=C/C=C\C
SMILES CACTVS 3.341 CC=CC=NCCCCN=CC=CC
SMILES OpenEye OEToolkits 1.5.0 CC=CC=NCCCCN=CC=CC
Canonical SMILES CACTVS 3.341 C\C=C\C=NCCCCN=C\C=C/C
Canonical SMILES OpenEye OEToolkits 1.5.0 C\C=C\C=NCCCC/N=C/C=C\C

IUPAC InChI

InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-6,9-10H,7-8,11-12H2,1-2H3/b5-3-,6-4+,13-9+,14-10?

IUPAC InChI key

GWPFNFBITHRYML-AQVGAVBMSA-N
298

wwPDB Information

Atom count

34 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned