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Summary Geometry Related PDB entries

65B

Summary

Name:	4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE
Synonyms:	Etravine Etravirine
Formula:	C20 H15 Br N6 O
Formal charge:	0
Formula weight:	435.277 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
OpenEye OEToolkits	1.7.6	4-[6-azanyl-5-bromanyl-2-[(4-cyanophenyl)amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc3cc(c(Oc1nc(nc(c1Br)N)Nc2ccc(C#N)cc2)c(c3)C)C
InChI	InChI	1.03	InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
InChIKey	InChI	1.03	PYGWGZALEOIKDF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N
SMILES	CACTVS	3.370	Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N

218853

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