Chemical Components in the PDB

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8N5 : Summary

Code

8N5

One-letter code

X

Molecule name

2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one

Formula

C10 H8 N2 O S

Formal charge

0

Molecular weight

204.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NNC2=C1SCc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CSC3=C2NNC3=O
Canonical SMILES CACTVS 3.385 O=C1NNC2=C1SCc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CSC3=C2NNC3=O

IUPAC InChI

InChI=1S/C10H8N2OS/c13-10-9-8(11-12-10)7-4-2-1-3-6(7)5-14-9/h1-4H,5H2,(H2,11,12,13)

IUPAC InChI key

BFCDYINZMSUEHZ-UHFFFAOYSA-N
8N5

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-13

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned