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Summary Geometry Related PDB entries

AF0

Summary

Name:	N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
Synonyms:	AMF4
Formula:	C20 H20 F4 N2 O3 S
Formal charge:	0
Formula weight:	444.443 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
OpenEye OEToolkits	2.0.6	~{N}-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)-1-[2,3,5,6-tetrakis(fluoranyl)-4-methyl-phenyl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(c(c(c(c1F)F)C)F)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChI	InChI	1.03	InChI=1S/C20H20F4N2O3S/c1-3-8-26-15-6-5-13(9-12(15)4-7-16(26)27)25-30(28,29)10-14-19(23)17(21)11(2)18(22)20(14)24/h5-6,9,25H,3-4,7-8,10H2,1-2H3
InChIKey	InChI	1.03	RHRMCQAKLLGSMI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12
SMILES	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(c3F)F)C)F)F
SMILES	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(c3F)F)C)F)F

224931

數據於2024-09-11公開中

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