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Summary Geometry Related PDB entries

9J7

Summary

Name:	1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Synonyms:	AMF2alpha
Formula:	C20 H22 F2 N2 O3 S
Formal charge:	0
Formula weight:	408.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits	2.0.6	1-[2,3-bis(fluoranyl)-4-methyl-phenyl]-~{N}-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(c(F)c(C)cc1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChI	InChI	1.03	InChI=1S/C20H22F2N2O3S/c1-3-10-24-17-8-7-16(11-14(17)6-9-18(24)25)23-28(26,27)12-15-5-4-13(2)19(21)20(15)22/h4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3
InChIKey	InChI	1.03	ALRQVTHBKYJOCS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3F)ccc12
SMILES	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3F)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3F)F)C
SMILES	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3F)F)C

218500

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