Chemical Components in the PDB

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K2L : Summary

Code

K2L

One-letter code

X

Molecule name

1-(2-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl}-1-methyl-1H-imidazol-4-yl)pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl}-1-methyl-1H-imidazol-4-yl)pyrrolidin-2-one
OpenEye OEToolkits 2.0.7 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-imidazol-4-yl]pyrrolidin-2-one

Formula

C17 H21 N7 O

Formal charge

0

Molecular weight

339.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)n(C)c1
SMILES CACTVS 3.385 Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O)C
Canonical SMILES CACTVS 3.385 Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O)C

IUPAC InChI

InChI=1S/C17H21N7O/c1-11-9-18-12(2)24-17(11)19-13(21-24)6-7-14-20-15(10-22(14)3)23-8-4-5-16(23)25/h9-10H,4-8H2,1-3H3

IUPAC InChI key

GIKLNBNHTSSEKI-UHFFFAOYSA-N
K2L

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-02

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned