Chemical Components in the PDB

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SX8 : Summary

Code

SX8

One-letter code

X

Molecule name

6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

Systematic names

ProgramVersionName
ACDLabs 10.04 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
OpenEye OEToolkits 1.5.0 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]sulfanyl]quinoline

Formula

C18 H13 N7 S

Formal charge

0

Molecular weight

359.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
SMILES CACTVS 3.341 Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
SMILES OpenEye OEToolkits 1.5.0 Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5
Canonical SMILES CACTVS 3.341 Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5

IUPAC InChI

InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3

IUPAC InChI key

BCZUAADEACICHN-UHFFFAOYSA-N
SX8

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned