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Summary Geometry Related PDB entries

A1A1N

Summary

Name:	N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-3-fluorophenyl)ethanesulfonamide
Formula:	C18 H21 Cl F N5 O3 S
Formal charge:	0
Formula weight:	441.907 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-3-fluorophenyl)ethanesulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[2-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]-3-fluoranyl-phenyl]ethanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(NS(=O)(=O)CC)cc1F)N1CCN(CC1)c1ccc(Cl)nn1
InChI	InChI	1.06	InChI=1S/C18H21ClFN5O3S/c1-2-29(27,28)23-14-4-3-13(15(20)12-14)11-18(26)25-9-7-24(8-10-25)17-6-5-16(19)21-22-17/h3-6,12,23H,2,7-11H2,1H3
InChIKey	InChI	1.06	BJEDISCNIWIEME-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c(F)c1
SMILES	CACTVS	3.385	CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

251801

PDB entries from 2026-04-08

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