Chemical Components in the PDB

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CIY : Summary

Code

CIY

One-letter code

X

Molecule name

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

Synonyms

Coniferaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
OpenEye OEToolkits 1.7.0 (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal

Formula

C10 H10 O3

Formal charge

0

Molecular weight

178.185 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

IUPAC InChI key

DKZBBWMURDFHNE-NSCUHMNNSA-N
CIY

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned