Chemical Components in the PDB

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IQF : Summary

Code

IQF

One-letter code

X

Molecule name

(4R)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
OpenEye OEToolkits 2.0.7 5-ethyl-8-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine

Formula

C17 H24 N8

Formal charge

0

Molecular weight

340.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1nc(nc1CCc1nc2c(C)cnc(CC)n2n1)N1CCCC1
SMILES CACTVS 3.385 CCc1ncc(C)c2nc(CCc3nc(nn3C)N4CCCC4)nn12
SMILES OpenEye OEToolkits 2.0.7 CCc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C
Canonical SMILES CACTVS 3.385 CCc1ncc(C)c2nc(CCc3nc(nn3C)N4CCCC4)nn12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C

IUPAC InChI

InChI=1S/C17H24N8/c1-4-14-18-11-12(2)16-19-13(21-25(14)16)7-8-15-20-17(22-23(15)3)24-9-5-6-10-24/h11H,4-10H2,1-3H3

IUPAC InChI key

UMPDRXMRJVHHJO-UHFFFAOYSA-N
IQF

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-26

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned