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Summary

Name:	(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
Formula:	C20 H24 N8
Formal charge:	0
Formula weight:	376.458 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
OpenEye OEToolkits	2.0.7	(3~{R})-3-cyclopentyl-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(cn1)Nc1ncc(C)c(n1)c1cn(nc1)C(CC#N)C1CCCC1
InChI	InChI	1.06	InChI=1S/C20H24N8/c1-14-9-22-20(25-17-11-23-27(2)13-17)26-19(14)16-10-24-28(12-16)18(7-8-21)15-5-3-4-6-15/h9-13,15,18H,3-7H2,1-2H3,(H,22,25,26)/t18-/m1/s1
InChIKey	InChI	1.06	FEQOESZUGZISHK-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[C@H](CC#N)C4CCCC4)cn1
SMILES	CACTVS	3.385	Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[CH](CC#N)C4CCCC4)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1c2cnn(c2)[C@H](CC#N)C3CCCC3)Nc4cnn(c4)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1c2cnn(c2)C(CC#N)C3CCCC3)Nc4cnn(c4)C

223532

PDB entries from 2024-08-07

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