Chemical Components in the PDB

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IF2 : Summary

Code

IF2

One-letter code

X

Molecule name

2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline

Systematic names

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

Formula

C18 H22 N6

Formal charge

0

Molecular weight

322.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1nc(nc1CCc1nc2ccccc2nc1C)N1CCCC1
SMILES CACTVS 3.385 Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4
Canonical SMILES CACTVS 3.385 Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4

IUPAC InChI

InChI=1S/C18H22N6/c1-13-14(20-16-8-4-3-7-15(16)19-13)9-10-17-21-18(22-23(17)2)24-11-5-6-12-24/h3-4,7-8H,5-6,9-12H2,1-2H3

IUPAC InChI key

ZUAIWYADJGPJRY-UHFFFAOYSA-N
IF2

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-25

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned