Chemical Components in the PDB

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86D : Summary

Code

86D

One-letter code

X

Molecule name

3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile
OpenEye OEToolkits 2.0.6 3-[[(1~{S})-7-[bis(fluoranyl)methylsulfonyl]-2,2-bis(fluoranyl)-1-oxidanyl-1,3-dihydroinden-4-yl]oxy]-5-fluoranyl-benzenecarbonitrile

Formula

C17 H10 F5 N O4 S

Formal charge

0

Molecular weight

419.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S(=O)(=O)C(F)F)O
SMILES CACTVS 3.385 O[CH]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)F
Canonical SMILES CACTVS 3.385 O[C@H]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)F

IUPAC InChI

InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1

IUPAC InChI key

MXUSGDMIHGLCNC-HNNXBMFYSA-N
86D

wwPDB Information

Atom count

38 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-06

Last modified at

2017-01-20

Status

Released

Obsoleted

Not Assigned