Chemical Components in the PDB

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61G : Summary

Code

61G

One-letter code

X

Molecule name

2-methylbuta-1,3-diene

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methylbuta-1,3-diene
OpenEye OEToolkits 2.0.4 2-methylbuta-1,3-diene

Formula

C5 H8

Formal charge

0

Molecular weight

68.117 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C\C(=C)[C@H]=C
SMILES CACTVS 3.385 CC(=C)C=C
SMILES OpenEye OEToolkits 2.0.4 CC(=C)C=C
Canonical SMILES CACTVS 3.385 CC(=C)C=C
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(=C)C=C

IUPAC InChI

InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

IUPAC InChI key

RRHGJUQNOFWUDK-UHFFFAOYSA-N
61G

wwPDB Information

Atom count

13 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-13

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned