0XR

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

Created:	2012-08-31
Last modified:	2021-03-01

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2 entries where 0XR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	6

2D diagram of 0XR

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Chemical Component Summary
Name	ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms	ethyl caffeate
Systematic Name (OpenEye OEToolkits)	ethyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate
Formula	C₁₁ H₁₂ O₄
Molecular Weight	208.211
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)\C=C\c1cc(O)c(O)cc1
SMILES	CACTVS	3.370	CCOC(=O)C=Cc1ccc(O)c(O)c1
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)C=Cc1ccc(c(c1)O)O
Canonical SMILES	CACTVS	3.370	CCOC(=O)/C=C/c1ccc(O)c(O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)/C=C/c1ccc(c(c1)O)O
InChI	InChI	1.03	InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChIKey	InChI	1.03	WDKYDMULARNCIS-GQCTYLIASA-N

Related Resource References

Resource Name	Reference
PubChem	5317238
ChEMBL	CHEMBL17347
ChEBI	CHEBI:132714, CHEBI:69656
CCDC/CSD	ATUZOE, ATUZOE01
COD	2203585, 2019044

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.