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Summary Geometry Related PDB entries

A1F

Summary

Name:	1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Synonyms:	AMF1alpha
Formula:	C20 H23 F N2 O3 S
Formal charge:	0
Formula weight:	390.472 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits	2.0.6	1-(2-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(F)cc(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChI	InChI	1.03	InChI=1S/C20H23FN2O3S/c1-3-10-23-19-8-7-17(12-15(19)6-9-20(23)24)22-27(25,26)13-16-5-4-14(2)11-18(16)21/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3
InChIKey	InChI	1.03	LLSQEBAUJSDHKF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3F)ccc12
SMILES	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3F)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3F)C
SMILES	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3F)C

222415

PDB entries from 2024-07-10

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