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Summary Geometry Related PDB entries

R61

Summary

Name:	2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
Formula:	C26 H29 F3 N6 O2 S
Formal charge:	0
Formula weight:	546.608 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
OpenEye OEToolkits	2.0.7	~{N}2-[3,5-bis(fluoranyl)-4-(1-methylpiperidin-4-yl)phenyl]-~{N}4-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-fluoranyl-phenyl]-5-methyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(cc(c1)Nc4c(C)cnc(Nc3cc(c(C2CCN(C)CC2)c(c3)F)F)n4)N5CCCS5(=O)=O)F
InChI	InChI	1.03	InChI=1S/C26H29F3N6O2S/c1-16-15-30-26(32-19-12-21(28)24(22(29)13-19)17-6-9-34(2)10-7-17)33-25(16)31-18-4-5-20(27)23(14-18)35-8-3-11-38(35,36)37/h4-5,12-15,17H,3,6-11H2,1-2H3,(H2,30,31,32,33)
InChIKey	InChI	1.03	YFAXWSXYQLAMER-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O)n3)cc2F
SMILES	CACTVS	3.385	CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O)n3)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1Nc2ccc(c(c2)N3CCCS3(=O)=O)F)Nc4cc(c(c(c4)F)C5CCN(CC5)C)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1Nc2ccc(c(c2)N3CCCS3(=O)=O)F)Nc4cc(c(c(c4)F)C5CCN(CC5)C)F

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