5HX

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

Created:	2015-09-28
Last modified:	2016-05-04

Find Related PDB Entry
1 entries where 5HX is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of 5HX

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol
Systematic Name (OpenEye OEToolkits)	4-[9-bicyclo[3.3.1]nonanylidene(phenyl)methyl]phenol
Formula	C₂₂ H₂₄ O
Molecular Weight	304.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	OEIKGQLRHZSEKK-UCLBXIDTSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.