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Summary Geometry Related PDB entries

A1O

Summary

Name:	Quinabactin
Synonyms:	1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Formula:	C20 H24 N2 O3 S
Formal charge:	0
Formula weight:	372.481 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits	1.7.6	1-(4-methylphenyl)-N-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccc(cc3)C
InChI	InChI	1.03	InChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3
InChIKey	InChI	1.03	IVHKSUMLZQXFPR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
SMILES	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C
SMILES	OpenEye OEToolkits	1.7.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C

222926

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