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Summary Geometry Related PDB entries

T27

Summary

Name:	4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile
Synonyms:	Rilpivirine
Formula:	C22 H18 N6
Formal charge:	0
Formula weight:	366.419 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	YIBOMRUWOWDFLG-ONEGZZNKSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(/C=C/C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2
SMILES	CACTVS	3.370	Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#N

218853

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