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5C7 : Summary

Code

5C7

One-letter code

X

Molecule name

4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol
OpenEye OEToolkits 1.9.2 4-[2-(4-tert-butylphenyl)-1-(4-hydroxyphenyl)prop-1-enyl]phenol

Formula

C25 H26 O2

Formal charge

0

Molecular weight

358.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C/C(c1ccc(cc1)C(C)(C)C)=C(/c2ccc(cc2)O)c3ccc(O)cc3
SMILES CACTVS 3.385 CC(c1ccc(cc1)C(C)(C)C)=C(c2ccc(O)cc2)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.9.2 CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3ccc(cc3)C(C)(C)C
Canonical SMILES CACTVS 3.385 CC(c1ccc(cc1)C(C)(C)C)=C(c2ccc(O)cc2)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3ccc(cc3)C(C)(C)C

IUPAC InChI

InChI=1S/C25H26O2/c1-17(18-5-11-21(12-6-18)25(2,3)4)24(19-7-13-22(26)14-8-19)20-9-15-23(27)16-10-20/h5-16,26-27H,1-4H3

IUPAC InChI key

CLHRGZJEUJPOLB-UHFFFAOYSA-N
5C7

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-04

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned