Chemical Components in the PDB

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3OQ : Summary

Code

3OQ

One-letter code

X

Molecule name

3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
OpenEye OEToolkits 1.7.6 3-(2-fluoranylethyl)-4-[4-[(2S)-1,1,1-tris(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfonyl-benzenecarbonitrile

Formula

C18 H15 F4 N O3 S

Formal charge

0

Molecular weight

401.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF
SMILES CACTVS 3.370 C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O
Canonical SMILES CACTVS 3.370 C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@](c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1

IUPAC InChI key

HRHAWLGWRWLWQL-KRWDZBQOSA-N
3OQ

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-27

Last modified at

2012-11-29

Status

Released

Obsoleted

Not Assigned