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Summary Geometry Related PDB entries

A2V

Summary

Name:	1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Synonyms:	AMF2beta
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-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits	2.0.6	1-[3,5-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(cc(F)c(C)c(c1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChI	InChI	1.03	InChI=1S/C20H22F2N2O3S/c1-3-8-24-19-6-5-16(11-15(19)4-7-20(24)25)23-28(26,27)12-14-9-17(21)13(2)18(22)10-14/h5-6,9-11,23H,3-4,7-8,12H2,1-2H3
InChIKey	InChI	1.03	XZSGULACVTVKML-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C)c(F)c3)ccc12
SMILES	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C)c(F)c3)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3cc(c(c(c3)F)C)F
SMILES	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3cc(c(c(c3)F)C)F

222415

数据于2024-07-10公开中

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