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Summary Geometry Related PDB entries

2CB

Summary

Name:	6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE
Formula:	C18 H29 N7 O2 S
Formal charge:	0
Formula weight:	407.534 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyridine-3-sulfonamide
OpenEye OEToolkits	1.9.2	6-[2-(4-methylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc1c(n(nc1C)C)C)c2ccc(nc2)NCCN3CCN(C)CC3
InChI	InChI	1.03	InChI=1S/C18H29N7O2S/c1-14-18(15(2)24(4)21-14)22-28(26,27)16-5-6-17(20-13-16)19-7-8-25-11-9-23(3)10-12-25/h5-6,13,22H,7-12H2,1-4H3,(H,19,20)
InChIKey	InChI	1.03	RLKMGPCSKXTKNK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CCNc2ccc(cn2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
SMILES	CACTVS	3.385	CN1CCN(CCNc2ccc(cn2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2ccc(nc2)NCCN3CCN(CC3)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2ccc(nc2)NCCN3CCN(CC3)C

219140

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