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Summary Geometry Related PDB entries

A1IVD

Summary

Name:	N,N-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide
Formula:	C22 H26 F3 N3 O4 S2
Formal charge:	0
Formula weight:	517.585 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N},~{N}-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2~{H}-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H26F3N3O4S2/c1-26(2)33(29,30)17-7-9-18(10-8-17)34(31,32)28-15-21(19-5-3-4-6-20(19)28)11-13-27(14-12-21)16-22(23,24)25/h3-10H,11-16H2,1-2H3
InChIKey	InChI	1.06	OUXVDEHHRJIYFH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24
SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4c2cccc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4c2cccc4

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PDB entries from 2026-04-01

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