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Summary Geometry Related PDB entries

888

Summary

Name:	3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
Formula:	C21 H21 N3 O4 S
Formal charge:	0
Formula weight:	411.474 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3N(c4ccccc4C(O)=C3C2=NS(=O)(=O)c1ccccc1N2)CCC(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3
SMILES	CACTVS	3.341	CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O)c4ccccc4N3)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O)c4ccccc4N3)O
InChI	InChI	1.03	InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
InChIKey	InChI	1.03	MQFPIRFODWNQIO-UHFFFAOYSA-N

223532

數據於2024-08-07公開中

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