Chemical Components in the PDB

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8V7 : Summary

Code

8V7

One-letter code

X

Molecule name

2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 2.0.6 2-(4-propan-2-yl-1,2,4-triazol-3-yl)-~{N}-pyridin-2-yl-1,3-thiazole-4-carboxamide

Formula

C14 H14 N6 O S

Formal charge

0

Molecular weight

314.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3n(c(c2nc(C(=O)Nc1ncccc1)cs2)nn3)C(C)C
SMILES CACTVS 3.385 CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3
SMILES OpenEye OEToolkits 2.0.6 CC(C)n1cnnc1c2nc(cs2)C(=O)Nc3ccccn3
Canonical SMILES CACTVS 3.385 CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)n1cnnc1c2nc(cs2)C(=O)Nc3ccccn3

IUPAC InChI

InChI=1S/C14H14N6OS/c1-9(2)20-8-16-19-12(20)14-17-10(7-22-14)13(21)18-11-5-3-4-6-15-11/h3-9H,1-2H3,(H,15,18,21)

IUPAC InChI key

ZHXCEXPJHPAARV-UHFFFAOYSA-N
8V7

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-06

Last modified at

2017-03-24

Status

Released

Obsoleted

Not Assigned