Chemical Components in the PDB

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5K2 : Summary

Code

5K2

One-letter code

X

Molecule name

4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol
OpenEye OEToolkits 1.9.2 4-[3,4-dihydro-1H-naphthalen-2-ylidene-(4-hydroxyphenyl)methyl]phenol

Formula

C23 H20 O2

Formal charge

0

Molecular weight

328.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C\2Cc1ccccc1CC/2=C(\c3ccc(cc3)O)c4ccc(cc4)O
SMILES CACTVS 3.385 Oc1ccc(cc1)C(=C2CCc3ccccc3C2)c4ccc(O)cc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C(=C2CCc3ccccc3C2)c4ccc(O)cc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2

IUPAC InChI

InChI=1S/C23H20O2/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/h1-4,7-14,24-25H,5-6,15H2

IUPAC InChI key

VWBHJKZUPJSBJB-UHFFFAOYSA-N
5K2

wwPDB Information

Atom count

45 (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