5CK

(1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol

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

Find Related PDB Entry
1 entries where 5CK 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	40
Chiral Atom Count	4
Bond Count	42
Aromatic Bond Count	6

2D diagram of 5CK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
Systematic Name (OpenEye OEToolkits)	(1S,3aR,5S,7aS)-5-[2,3-bis(fluoranyl)-4-oxidanyl-phenyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
Formula	C₁₆ H₂₀ F₂ O₂
Molecular Weight	282.326
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(CCC2(C1CCC2O)C)c3ccc(O)c(F)c3F
SMILES	CACTVS	3.385	C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)c(F)c3F
SMILES	OpenEye OEToolkits	1.9.2	CC12CCC(CC1CCC2O)c3ccc(c(c3F)F)O
Canonical SMILES	CACTVS	3.385	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)c(F)c3F
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(c(c3F)F)O
InChI	InChI	1.03	InChI=1S/C16H20F2O2/c1-16-7-6-9(8-10(16)2-5-13(16)20)11-3-4-12(19)15(18)14(11)17/h3-4,9-10,13,19-20H,2,5-8H2,1H3/t9-,10+,13-,16-/m0/s1
InChIKey	InChI	1.03	FMZIZJJWAWAKON-SKILGCBUSA-N

Related Resource References

Resource Name	Reference
PubChem	50940846
ChEMBL	CHEMBL1651143

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.