Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5JY : Summary

Code

5JY

One-letter code

X

Molecule name

4,4'-[(4-ethylcyclohexylidene)methanediyl]diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-[(4-ethylcyclohexylidene)methanediyl]diphenol
OpenEye OEToolkits 1.9.2 4-[(4-ethylcyclohexylidene)-(4-hydroxyphenyl)methyl]phenol

Formula

C21 H24 O2

Formal charge

0

Molecular weight

308.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc3ccc(/C(c1ccc(O)cc1)=C2/CCC(CC)CC2)cc3
SMILES CACTVS 3.385 CC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.9.2 CCC1CCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)CC1
Canonical SMILES CACTVS 3.385 CC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC1CCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)CC1

IUPAC InChI

InChI=1S/C21H24O2/c1-2-15-3-5-16(6-4-15)21(17-7-11-19(22)12-8-17)18-9-13-20(23)14-10-18/h7-15,22-23H,2-6H2,1H3

IUPAC InChI key

LEZGCOYFXQAYPT-UHFFFAOYSA-N
5JY

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-06

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned