Chemical Components in the PDB

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B34 : Summary

Code

B34

One-letter code

X

Molecule name

(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits 1.5.0 (5S)-3-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-hydroxy-1-(phenylmethyl)-5-propan-2-yl-5H-pyrrol-2-one

Formula

C21 H20 N2 O4 S

Formal charge

0

Molecular weight

396.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4N(Cc1ccccc1)C(C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C
SMILES CACTVS 3.341 CC(C)[CH]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
SMILES OpenEye OEToolkits 1.5.0 CC(C)C1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O
Canonical SMILES CACTVS 3.341 CC(C)[C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H]1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O

IUPAC InChI

InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1

IUPAC InChI key

XKOAFAIRGVAHRA-IBGZPJMESA-N
B34

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned