Chemical Components in the PDB

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KFX : Summary

Code

KFX

One-letter code

X

Molecule name

N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
OpenEye OEToolkits 2.0.7 ~{N}-[(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-5-phenyl-1,2,4-triazol-3-amine

Formula

C17 H18 N8

Formal charge

0

Molecular weight

334.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1nc(nc1NCc1nc2c(C)ncc(C)n2n1)c1ccccc1
SMILES CACTVS 3.385 Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(c2n1nc(n2)CNc3nc(nn3C)c4ccccc4)C
Canonical SMILES CACTVS 3.385 Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(c2n1nc(n2)CNc3nc(nn3C)c4ccccc4)C

IUPAC InChI

InChI=1S/C17H18N8/c1-11-9-18-12(2)16-20-14(22-25(11)16)10-19-17-21-15(23-24(17)3)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,19,21,23)

IUPAC InChI key

YMGBFIKWDMVLQQ-UHFFFAOYSA-N
KFX

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned