Chemical Components in the PDB

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2KW : Summary

Code

2KW

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 1.7.6 3-chloranyl-5-[1-[(4-methyl-5-oxidanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxidanylidene-4-(trifluoromethyl)pyridin-3-yl]oxy-benzenecarbonitrile

Formula

C17 H11 Cl F3 N5 O3

Formal charge

0

Molecular weight

425.749 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C2=C(Oc1cc(C#N)cc(Cl)c1)C(=O)N(C=C2)CC3=NNC(=O)N3C
SMILES CACTVS 3.385 CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F
Canonical SMILES CACTVS 3.385 CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F

IUPAC InChI

InChI=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)

IUPAC InChI key

ZIAOVIPSKUPPQW-UHFFFAOYSA-N
2KW

wwPDB Information

Atom count

40 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-21

Last modified at

2022-10-03

Status

Released

Obsoleted

Not Assigned