Chemical Components in the PDB

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EFZ : Summary

Code

EFZ

One-letter code

X

Molecule name

(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE

Synonyms

DMP-266
Efavirenz

Systematic names

ProgramVersionName
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

Formula

C14 H9 Cl F3 N O2

Formal charge

0

Molecular weight

315.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C3(C#CC1CC1)OC(=O)Nc2c3cc(Cl)cc2
SMILES CACTVS 3.370 FC(F)(F)[C]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)C(OC(=O)N2)(C#CC3CC3)C(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(F)(F)F

IUPAC InChI

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

IUPAC InChI key

XPOQHMRABVBWPR-ZDUSSCGKSA-N
EFZ

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned