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Summary Geometry Related PDB entries

X4G

Summary

Name:	(3R)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-ol
Formula:	C24 H30 F N5 O3
Formal charge:	0
Formula weight:	455.525 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-ol
OpenEye OEToolkits	1.9.2	(3R)-1-[[1-[5-fluoranyl-2-[[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]amino]pyrimidin-4-yl]-4-methyl-pyrrol-3-yl]methyl]pyrrolidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc3cnc(nc3n1cc(c(c1)C)CN2CCC(O)C2)Nc4cc(c(OCCO)c(c4)C)C
InChI	InChI	1.03	InChI=1S/C24H30FN5O3/c1-15-8-19(9-16(2)22(15)33-7-6-31)27-24-26-10-21(25)23(28-24)30-11-17(3)18(13-30)12-29-5-4-20(32)14-29/h8-11,13,20,31-32H,4-7,12,14H2,1-3H3,(H,26,27,28)/t20-/m1/s1
InChIKey	InChI	1.03	OSONANZITXBMIW-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F
SMILES	CACTVS	3.385	Cc1cn(cc1CN2CC[CH](O)C2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H](C4)O)C)F
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CCC(C4)O)C)F

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