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Summary Geometry Related PDB entries

LS3

Summary

Name:	3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE
Formula:	C20 H15 N3 O4 S
Formal charge:	0
Formula weight:	393.416 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3Z)-3-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	1.5.0	3-[[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene]-5-(1,3-oxazol-5-yl)-1H-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3Nc2ccc(c1ocnc1)cc2/C3=C/Nc4ccc5c(c4)CS(=O)(=O)C5
SMILES_CANONICAL	CACTVS	3.341	O=C\1Nc2ccc(cc2C\1=C/Nc3ccc4C[S](=O)(=O)Cc4c3)c5ocnc5
SMILES	CACTVS	3.341	O=C1Nc2ccc(cc2C1=CNc3ccc4C[S](=O)(=O)Cc4c3)c5ocnc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc1c3cnco3)C(=CNc4ccc5c(c4)CS(=O)(=O)C5)C(=O)N2
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1c3cnco3)C(=CNc4ccc5c(c4)CS(=O)(=O)C5)C(=O)N2
InChI	InChI	1.03	InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-
InChIKey	InChI	1.03	FTQYGMLRLRXBPT-IDUWFGFVSA-N

224931

PDB entries from 2024-09-11

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