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Summary Geometry Related PDB entries

B34

Summary

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
Formula:	C21 H20 N2 O4 S
Formal charge:	0
Formula weight:	396.46 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4N(Cc1ccccc1)C(C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)[C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
SMILES	CACTVS	3.341	CC(C)[CH]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)[C@H]1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	XKOAFAIRGVAHRA-IBGZPJMESA-N

246905

PDB entries from 2025-12-31

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