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Summary Geometry Related PDB entries

EFZ

Summary

Name:	(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE
Synonyms:	DMP-266 Efavirenz
Formula:	C14 H9 Cl F3 N O2
Formal charge:	0
Formula weight:	315.675 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one
OpenEye OEToolkits	1.7.6	(4S)-6-chloranyl-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C3(C#CC1CC1)OC(=O)Nc2c3cc(Cl)cc2
InChI	InChI	1.03	InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
InChIKey	InChI	1.03	XPOQHMRABVBWPR-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.370	FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3
SMILES	CACTVS	3.370	FC(F)(F)[C]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cl)C(OC(=O)N2)(C#CC3CC3)C(F)(F)F

218500

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