Chemical Components in the PDB

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5HX : Summary

Code

5HX

One-letter code

X

Molecule name

4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol
OpenEye OEToolkits 1.9.2 4-[9-bicyclo[3.3.1]nonanylidene(phenyl)methyl]phenol

Formula

C22 H24 O

Formal charge

0

Molecular weight

304.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C2CCCC(CC1)/C2=C(\c3ccc(O)cc3)c4ccccc4
SMILES CACTVS 3.385 Oc1ccc(cc1)[C](c2ccccc2)=[C]3C4C[CH2]CC3CCC4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)[C](c2ccccc2)=[C]3C4C[CH2]CC3CCC4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)O

IUPAC InChI

InChI=1S/C22H24O/c23-20-14-12-19(13-15-20)22(16-6-2-1-3-7-16)21-17-8-4-9-18(21)11-5-10-17/h1-3,6-7,12-15,17-18,23H,4-5,8-11H2/b22-21-/t17-,18+

IUPAC InChI key

OEIKGQLRHZSEKK-UCLBXIDTSA-N
5HX

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

2015-09-28

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned