CIY

(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

Created:	2010-10-25
Last modified:	2020-06-05

Find Related PDB Entry
7 entries where CIY is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

2D diagram of CIY

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
Synonyms	Coniferaldehyde
Systematic Name (OpenEye OEToolkits)	(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal
Formula	C₁₀ H₁₀ O₃
Molecular Weight	178.185
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C\C=C\c1cc(OC)c(O)cc1
SMILES	CACTVS	3.370	COc1cc(C=CC=O)ccc1O
SMILES	OpenEye OEToolkits	1.7.0	COc1cc(ccc1O)C=CC=O
Canonical SMILES	CACTVS	3.370	COc1cc(\C=C\C=O)ccc1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	COc1cc(ccc1O)/C=C/C=O
InChI	InChI	1.03	InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
InChIKey	InChI	1.03	DKZBBWMURDFHNE-NSCUHMNNSA-N

Related Resource References

Resource Name	Reference
PubChem	5280536
ChEMBL	CHEMBL242529
ChEBI	CHEBI:16547
CCDC/CSD	SIPKEH

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.