GJK

(~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one

Created:	2018-09-18
Last modified:	2019-10-02

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2 entries where GJK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	26
Aromatic Bond Count	6

2D diagram of GJK

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Chemical Component Summary
Name	(~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one
Systematic Name (OpenEye OEToolkits)	(~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one
Formula	C₁₁ H₁₂ O₃
Molecular Weight	192.211
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(C=CC(C)=O)ccc1O
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)C=Cc1ccc(c(c1)OC)O
Canonical SMILES	CACTVS	3.385	COc1cc(/C=C/C(C)=O)ccc1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=O)/C=C/c1ccc(c(c1)OC)O
InChI	InChI	1.03	InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+
InChIKey	InChI	1.03	AFWKBSMFXWNGRE-ONEGZZNKSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL106509
PubChem	5354238
ChEMBL	CHEMBL106509
ChEBI	CHEBI:81361
CCDC/CSD	PEGHEP, PEGHEP01
COD	2208364

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.