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Summary Geometry Related PDB entries

A1C

Summary

Name:	1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Formula:	C20 H23 Cl N2 O3 S
Formal charge:	0
Formula weight:	406.926 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits	2.0.6	1-(3-chloranyl-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(Cl)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChI	InChI	1.03	InChI=1S/C20H23ClN2O3S/c1-3-10-23-19-8-7-17(12-16(19)6-9-20(23)24)22-27(25,26)13-15-5-4-14(2)18(21)11-15/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3
InChIKey	InChI	1.03	DWKDMDLAHXJIMH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(Cl)c3)ccc12
SMILES	CACTVS	3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(Cl)c3)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C
SMILES	OpenEye OEToolkits	2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C

222415

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