Chemical Components in the PDB

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R91 : Summary

Code

R91

One-letter code

X

Molecule name

1-[4-(difluoromethoxy)-3-{[(3R)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(difluoromethoxy)-3-{[(3R)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
OpenEye OEToolkits 2.0.6 1-[4-[bis(fluoranyl)methoxy]-3-[(3~{R})-oxolan-3-yl]oxy-phenyl]-3-methyl-butan-1-one

Formula

C16 H20 F2 O4

Formal charge

0

Molecular weight

314.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)Oc2c(OC1CCOC1)cc(cc2)C(=O)CC(C)C
SMILES CACTVS 3.385 CC(C)CC(=O)c1ccc(OC(F)F)c(O[CH]2CCOC2)c1
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(=O)c1ccc(c(c1)OC2CCOC2)OC(F)F
Canonical SMILES CACTVS 3.385 CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@@H]2CCOC2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(=O)c1ccc(c(c1)O[C@@H]2CCOC2)OC(F)F

IUPAC InChI

InChI=1S/C16H20F2O4/c1-10(2)7-13(19)11-3-4-14(22-16(17)18)15(8-11)21-12-5-6-20-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3/t12-/m1/s1

IUPAC InChI key

IXURVUHDDXFYDR-GFCCVEGCSA-N
R91

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-19

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned