Chemical Components in the PDB

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0O7 : Summary

Code

0O7

One-letter code

X

Molecule name

8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
OpenEye OEToolkits 1.7.6 8-(4-ethylphenyl)-5-methyl-2H-pyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide

Formula

C18 H17 N3 O2 S

Formal charge

0

Molecular weight

339.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S2(=O)c1cnnc1c4c(N2C)ccc(c3ccc(cc3)CC)c4
SMILES CACTVS 3.370 CCc1ccc(cc1)c2ccc3N(C)[S](=O)(=O)c4c[nH]nc4c3c2
SMILES OpenEye OEToolkits 1.7.6 CCc1ccc(cc1)c2ccc3c(c2)-c4c(c[nH]n4)S(=O)(=O)N3C
Canonical SMILES CACTVS 3.370 CCc1ccc(cc1)c2ccc3N(C)[S](=O)(=O)c4c[nH]nc4c3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1ccc(cc1)c2ccc3c(c2)-c4c(c[nH]n4)S(=O)(=O)N3C

IUPAC InChI

InChI=1S/C18H17N3O2S/c1-3-12-4-6-13(7-5-12)14-8-9-16-15(10-14)18-17(11-19-20-18)24(22,23)21(16)2/h4-11H,3H2,1-2H3,(H,19,20)

IUPAC InChI key

ISXAVIPPPMJTPN-UHFFFAOYSA-N
0O7

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

2012-03-29

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned