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Summary Geometry Related PDB entries

ZOB

Summary

Name:	6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-N-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-N-(2-methoxyethyl)pyridine-3-sulfonamide
Formula:	C22 H26 F2 N6 O5 S
Formal charge:	0
Formula weight:	524.541 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-N-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-N-(2-methoxyethyl)pyridine-3-sulfonamide
OpenEye OEToolkits	2.0.7	6-[[3,5-bis(fluoranyl)pyridin-4-yl]methylamino]-~{N}-(4-ethoxy-6-methyl-pyrimidin-2-yl)-2-methoxy-~{N}-(2-methoxyethyl)pyridine-3-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(CCOC)c1nc(C)cc(OCC)n1)c1ccc(NCc2c(F)cncc2F)nc1OC
InChI	InChI	1.06	InChI=1S/C22H26F2N6O5S/c1-5-35-20-10-14(2)27-22(29-20)30(8-9-33-3)36(31,32)18-6-7-19(28-21(18)34-4)26-11-15-16(23)12-25-13-17(15)24/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,26,28)
InChIKey	InChI	1.06	APXQLSSVLHYGGM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(C)nc(n1)N(CCOC)[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2OC
SMILES	CACTVS	3.385	CCOc1cc(C)nc(n1)N(CCOC)[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cc(nc(n1)N(CCOC)S(=O)(=O)c2ccc(nc2OC)NCc3c(cncc3F)F)C
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc(nc(n1)N(CCOC)S(=O)(=O)c2ccc(nc2OC)NCc3c(cncc3F)F)C

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PDB entries from 2024-05-15

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