Chemical Components in the PDB

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H6D : Summary

Code

H6D

One-letter code

X

Molecule name

4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile
OpenEye OEToolkits 1.7.6 4-[(R)-methylsulfinyl]-2-oxidanylidene-6-[3-(trifluoromethyloxy)phenyl]-1H-pyridine-3-carbonitrile

Formula

C14 H9 F3 N2 O3 S

Formal charge

0

Molecular weight

342.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC2=C(C=C(c1cccc(OC(F)(F)F)c1)NC2=O)S(=O)C
SMILES CACTVS 3.385 C[S](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2
SMILES OpenEye OEToolkits 1.7.6 CS(=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N
Canonical SMILES CACTVS 3.385 C[S@@](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[S@@](=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N

IUPAC InChI

InChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)/t23-/m1/s1

IUPAC InChI key

LDLFTWUQLJNHAW-HSZRJFAPSA-N
H6D

wwPDB Information

Atom count

32 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-30

Last modified at

2015-06-19

Status

Released

Obsoleted

Not Assigned