Chemical Components in the PDB

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8GS : Summary

Code

8GS

One-letter code

X

Molecule name

2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 2.0.6 2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-3~{H}-isoindol-1-one

Formula

C18 H17 N5 O

Formal charge

0

Molecular weight

319.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4n(c(c3cccc(N2C(c1c(cccc1)C2)=O)n3)nn4)C(C)C
SMILES CACTVS 3.385 CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
Canonical SMILES CACTVS 3.385 CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O

IUPAC InChI

InChI=1S/C18H17N5O/c1-12(2)23-11-19-21-17(23)15-8-5-9-16(20-15)22-10-13-6-3-4-7-14(13)18(22)24/h3-9,11-12H,10H2,1-2H3

IUPAC InChI key

NDBJFFCSTXBTFV-UHFFFAOYSA-N
8GS

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-05

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned