Chemical Components in the PDB

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T27 : Summary

Code

T27

One-letter code

X

Molecule name

4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile

Synonyms

Rilpivirine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile
OpenEye OEToolkits 1.7.6 4-[[4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]pyrimidin-2-yl]amino]benzenecarbonitrile

Formula

C22 H18 N6

Formal charge

0

Molecular weight

366.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C
SMILES CACTVS 3.370 Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#N
Canonical SMILES CACTVS 3.370 Cc1cc(/C=C/C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N

IUPAC InChI

InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+

IUPAC InChI key

YIBOMRUWOWDFLG-ONEGZZNKSA-N
T27

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-21

Last modified at

2015-06-09

Status

Released

Obsoleted

Not Assigned