Chemical Components in the PDB

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FOJ : Summary

Code

FOJ

One-letter code

X

Molecule name

3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile
OpenEye OEToolkits 2.0.6 3-[[(3~{R})-4-[bis(fluoranyl)methyl]-2,2-bis(fluoranyl)-3-oxidanyl-1,1-bis(oxidanylidene)-3~{H}-1-benzothiophen-5-yl]oxy]-5-fluoranyl-benzenecarbonitrile

Formula

C16 H8 F5 N O4 S

Formal charge

0

Molecular weight

405.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)F)Oc3ccc2S(=O)(=O)C(F)(F)C(c2c3C(F)F)O
SMILES CACTVS 3.385 O[CH]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)C(C(S2(=O)=O)(F)F)O
Canonical SMILES CACTVS 3.385 O[C@@H]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)[C@H](C(S2(=O)=O)(F)F)O

IUPAC InChI

InChI=1S/C16H8F5NO4S/c17-8-3-7(6-22)4-9(5-8)26-10-1-2-11-13(12(10)15(18)19)14(23)16(20,21)27(11,24)25/h1-5,14-15,23H/t14-/m1/s1

IUPAC InChI key

HZDKYXAZAPXCKQ-CQSZACIVSA-N
FOJ

wwPDB Information

Atom count

35 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-11

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned