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Summary Geometry Related PDB entries

EBK

Summary

Name:	2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
Formula:	C22 H26 Cl2 N6 O2 S
Formal charge:	0
Formula weight:	509.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)29(4)26-14)27-33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-25-20(13-16)30-9-7-28(3)8-10-30/h5-6,11-13,27H,7-10H2,1-4H3
InChIKey	InChI	1.03	GQRWEJRYCBEXLY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[S](=O)(=O)Nc4c(C)nn(C)c4C
SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[S](=O)(=O)Nc4c(C)nn(C)c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCN(CC4)C)Cl
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCN(CC4)C)Cl

223532

数据于2024-08-07公开中

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