Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

5JX : Summary

Code

5JX

One-letter code

X

Molecule name

4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol
OpenEye OEToolkits 1.9.2 4-[[4-(fluoranylmethyl)cyclohexylidene]-(4-hydroxyphenyl)methyl]phenol

Formula

C20 H21 F O2

Formal charge

0

Molecular weight

312.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc3ccc(/C(c1ccc(cc1)O)=C2/CCC(CC2)CF)cc3
SMILES CACTVS 3.385 Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=C2CCC(CC2)CF)c3ccc(cc3)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=C2CCC(CC2)CF)c3ccc(cc3)O)O

IUPAC InChI

InChI=1S/C20H21FO2/c21-13-14-1-3-15(4-2-14)20(16-5-9-18(22)10-6-16)17-7-11-19(23)12-8-17/h5-12,14,22-23H,1-4,13H2

IUPAC InChI key

RNELYPCZWXQACW-UHFFFAOYSA-N
5JX

wwPDB Information

Atom count

44 (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