Chemical Components in the PDB

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IGI : Summary

Code

IGI

One-letter code

X

Molecule name

(4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits 2.0.7 2-[2-(4-cyclopentyl-1-methyl-imidazol-2-yl)ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine

Formula

C18 H24 N6

Formal charge

0

Molecular weight

324.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(nc1CCc1nc2c(C)ncc(C)n2n1)C1CCCC1
SMILES CACTVS 3.385 Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4
SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)C4CCCC4)C
Canonical SMILES CACTVS 3.385 Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)C4CCCC4)C

IUPAC InChI

InChI=1S/C18H24N6/c1-12-10-19-13(2)18-21-16(22-24(12)18)8-9-17-20-15(11-23(17)3)14-6-4-5-7-14/h10-11,14H,4-9H2,1-3H3

IUPAC InChI key

IHMORQYQBFBCKC-UHFFFAOYSA-N
IGI

wwPDB Information

Atom count

48 (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