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2KW

Summary
Name:3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile
Synonyms:Doravirine
Formula:C17 H11 Cl F3 N5 O3
Formal charge:0
Formula weight:425.749 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile
OpenEye OEToolkits1.7.63-chloranyl-5-[1-[(4-methyl-5-oxidanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxidanylidene-4-(trifluoromethyl)pyridin-3-yl]oxy-benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C2=C(Oc1cc(C#N)cc(Cl)c1)C(=O)N(C=C2)CC3=NNC(=O)N3C
InChIInChI1.03InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
InChIKeyInChI1.03ZIAOVIPSKUPPQW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F
SMILESCACTVS3.385CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F

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PDB entries from 2024-03-27

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