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Summary Geometry Related PDB entries

PS8

Summary

Name:	2,6-DICHLORO-4-(6-PIPERAZIN-1-YLPYRIDIN-3-YL)-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
Formula:	C21 H24 Cl2 N6 O2 S
Formal charge:	0
Formula weight:	495.425 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,6-dichloro-4-[6-(piperazin-1-yl)pyridin-3-yl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
OpenEye OEToolkits	1.9.2	2,6-bis(chloranyl)-4-(6-piperazin-1-ylpyridin-3-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3cc(c1ccc(nc1)N2CCNCC2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4C)C)C
InChI	InChI	1.03	InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-19(25-12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
InChIKey	InChI	1.03	HOIAFTVGAXSASA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccc(nc3)N4CCNCC4)c1C
SMILES	CACTVS	3.385	Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccc(nc3)N4CCNCC4)c1C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccc(nc3)N4CCNCC4)Cl
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccc(nc3)N4CCNCC4)Cl

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