QAP

2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Created:	2012-01-13
Last modified:	2013-02-08

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5 entries where QAP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

2D diagram of QAP

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Chemical Component Summary
Name	2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Systematic Name (OpenEye OEToolkits)	2-phenylethyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate
Formula	C₁₇ H₁₆ O₄
Molecular Weight	284.307
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCCc1ccccc1)\C=C\c2cc(O)c(O)cc2
SMILES	CACTVS	3.370	Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O
Canonical SMILES	CACTVS	3.370	Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCOC(=O)/C=C/c2ccc(c(c2)O)O
InChI	InChI	1.03	InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
InChIKey	InChI	1.03	SWUARLUWKZWEBQ-VQHVLOKHSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL319244
PubChem	5281787
ChEMBL	CHEMBL319244
ChEBI	CHEBI:93478, CHEBI:8062
CCDC/CSD	IQUKAG, ETONIM

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.