5J1

4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol

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

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1 entries where 5J1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	12

2D diagram of 5J1

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Chemical Component Summary
Name	4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol
Systematic Name (OpenEye OEToolkits)	4-[9-bicyclo[3.3.1]nonanyl-(4-hydroxyphenyl)methyl]phenol
Formula	C₂₂ H₂₆ O₂
Molecular Weight	322.441
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCC2CCCC1C2C(c3ccc(O)cc3)c4ccc(cc4)O
SMILES	CACTVS	3.385	Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(c2ccc(cc2)O)C3C4CCCC3CCC4)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(c2ccc(cc2)O)C3C4CCCC3CCC4)O
InChI	InChI	1.03	InChI=1S/C22H26O2/c23-19-11-7-17(8-12-19)22(18-9-13-20(24)14-10-18)21-15-3-1-4-16(21)6-2-5-15/h7-16,21-24H,1-6H2/t15-,16+,21-
InChIKey	InChI	1.03	XMGZSDUYJAXVID-VPTLXERWSA-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.