Chemical Components in the PDB

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79A : Summary

Code

79A

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H12 F3 N O4 S

Formal charge

0

Molecular weight

383.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[CH](O)c13
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(c2c1C(C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[C@@H](O)c13
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(c2c1[C@@H](C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N

IUPAC InChI

InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1

IUPAC InChI key

ONBSHRSJOPSEGS-INIZCTEOSA-N
79A

wwPDB Information

Atom count

38 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned