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Summary Geometry Related PDB entries

A1CWB

Summary

Name:	N-(5-chloro-4,6-dimethylpyrimidin-2-yl)-6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-2-methylpyridine-3-sulfonamide
Formula:	C18 H17 Cl F2 N6 O2 S
Formal charge:	0
Formula weight:	454.881 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-(5-chloro-4,6-dimethylpyrimidin-2-yl)-6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-2-methylpyridine-3-sulfonamide
OpenEye OEToolkits	3.1.0.0	6-[[3,5-bis(fluoranyl)pyridin-4-yl]methylamino]-~{N}-(5-chloranyl-4,6-dimethyl-pyrimidin-2-yl)-2-methyl-pyridine-3-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(Nc1nc(C)c(Cl)c(C)n1)c1ccc(NCc2c(F)cncc2F)nc1C
InChI	InChI	1.06	InChI=1S/C18H17ClF2N6O2S/c1-9-15(30(28,29)27-18-25-10(2)17(19)11(3)26-18)4-5-16(24-9)23-6-12-13(20)7-22-8-14(12)21/h4-5,7-8H,6H2,1-3H3,(H,23,24)(H,25,26,27)
InChIKey	InChI	1.06	DGHNRLUPLTVNCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(N[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2C)nc(C)c1Cl
SMILES	CACTVS	3.385	Cc1nc(N[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2C)nc(C)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(ccc(n1)NCc2c(cncc2F)F)S(=O)(=O)Nc3nc(c(c(n3)C)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(ccc(n1)NCc2c(cncc2F)F)S(=O)(=O)Nc3nc(c(c(n3)C)Cl)C

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