Chemical Components in the PDB

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1AK : Summary

Code

1AK

One-letter code

X

Molecule name

4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile
OpenEye OEToolkits 1.7.6 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonylpyridin-2-yl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzenecarbonitrile

Formula

C25 H16 Cl N7 O3 S

Formal charge

0

Molecular weight

529.958 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)c3nnc(n3c2ccccc2Cl)\C=C\c4nnc(o4)c5ccc(C#N)cc5)C
SMILES CACTVS 3.370 C[S](=O)(=O)c1ccc(nc1)c2nnc(C=Cc3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl
SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)C=Cc4nnc(o4)c5ccc(cc5)C#N
Canonical SMILES CACTVS 3.370 C[S](=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)/C=C/c4nnc(o4)c5ccc(cc5)C#N

IUPAC InChI

InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+

IUPAC InChI key

HIWVLHPKZNBSBE-OUKQBFOZSA-N
1AK

wwPDB Information

Atom count

53 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-15

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned