Chemical Components in the PDB

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9Y5 : Summary

Code

9Y5

One-letter code

X

Molecule name

1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide

Formula

C16 H12 Cl N3 O2 S

Formal charge

0

Molecular weight

345.803 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34
SMILES OpenEye OEToolkits 2.0.6 Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4S(=O)(=O)N2
Canonical SMILES CACTVS 3.385 Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4S(=O)(=O)N2

IUPAC InChI

InChI=1S/C16H12ClN3O2S/c1-10-15-16(20(18-10)12-6-4-5-11(17)9-12)13-7-2-3-8-14(13)23(21,22)19-15/h2-9,19H,1H3

IUPAC InChI key

PGEMRAFLCFQXOJ-UHFFFAOYSA-N
9Y5

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-31

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned