Chemical Components in the PDB

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5CK : Summary

Code

5CK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
OpenEye OEToolkits 1.9.2 (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

Formal charge

0

Molecular weight

282.326 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

FMZIZJJWAWAKON-SKILGCBUSA-N
5CK

wwPDB Information

Atom count

40 (20 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