3AQ

(4-hydroxyphenyl)acetonitrile

Created:	2014-07-16
Last modified:	2015-05-06

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1 entries where 3AQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	6

2D diagram of 3AQ

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Chemical Component Summary
Name	(4-hydroxyphenyl)acetonitrile
Systematic Name (OpenEye OEToolkits)	2-(4-hydroxyphenyl)ethanenitrile
Formula	C₈ H₇ N O
Molecular Weight	133.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCc1ccc(O)cc1
SMILES	CACTVS	3.385	Oc1ccc(CC#N)cc1
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC#N)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(CC#N)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC#N)O
InChI	InChI	1.03	InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
InChIKey	InChI	1.03	AYKYOOPFBCOXSL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	26548
ChEBI	CHEBI:16667
CCDC/CSD	WIQDEF

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.