61G

2-methylbuta-1,3-diene

Created:	2016-01-13
Last modified:	2016-03-02

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1 entries where 61G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	13
Chiral Atom Count	0
Bond Count	12
Aromatic Bond Count	0

2D diagram of 61G

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Chemical Component Summary
Name	2-methylbuta-1,3-diene
Systematic Name (OpenEye OEToolkits)	2-methylbuta-1,3-diene
Formula	C₅ H₈
Molecular Weight	68.117
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
InChIKey	InChI	1.03	RRHGJUQNOFWUDK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6557
ChEMBL	CHEMBL1566132
ChEBI	CHEBI:35194

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.