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.

5K5 : Summary

Code

5K5

One-letter code

X

Molecule name

4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol
OpenEye OEToolkits 1.9.2 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]-(4-hydroxyphenyl)methyl]phenol

Formula

C23 H26 O2

Formal charge

0

Molecular weight

334.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1/C(CCC2C1CCCC2)=C(/c3ccc(cc3)O)c4ccc(O)cc4
SMILES CACTVS 3.385 Oc1ccc(cc1)C(=C2CC[CH]3CCCC[CH]3C2)c4ccc(O)cc4
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=C2CCC3CCCCC3C2)c4ccc(cc4)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(O)cc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(cc4)O)O

IUPAC InChI

InChI=1S/C23H26O2/c24-21-11-7-17(8-12-21)23(18-9-13-22(25)14-10-18)20-6-5-16-3-1-2-4-19(16)15-20/h7-14,16,19,24-25H,1-6,15H2/t16-,19-/m1/s1

IUPAC InChI key

WEMBKOCKJAUOFA-VQIMIIECSA-N
5K5

wwPDB Information

Atom count

51 (25 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