Chemical Components in the PDB

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6WU : Summary

Code

6WU

One-letter code

X

Molecule name

(1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol

Formula

C16 H18 F2 O2

Formal charge

0

Molecular weight

280.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]12CC=C(C[CH]1CC[CH]2O)c3cc(F)c(O)cc3F
SMILES OpenEye OEToolkits 2.0.5 CC12CC=C(CC1CCC2O)c3cc(c(cc3F)O)F
Canonical SMILES CACTVS 3.385 C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(F)c(O)cc3F
Canonical SMILES OpenEye OEToolkits 2.0.5 C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(c(cc3F)O)F

IUPAC InChI

InChI=1S/C16H18F2O2/c1-16-5-4-9(6-10(16)2-3-15(16)20)11-7-13(18)14(19)8-12(11)17/h4,7-8,10,15,19-20H,2-3,5-6H2,1H3/t10-,15+,16+/m1/s1

IUPAC InChI key

IDSMMMGNALFBJL-VFVAKGGASA-N
6WU

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-11

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned