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Summary Geometry Related PDB entries

Y6X

Summary

Name:	(2R)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
Formula:	C20 H18 Cl N5 O2
Formal charge:	0
Formula weight:	395.842 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
OpenEye OEToolkits	2.0.7	(2~{S})-6-chloranyl-2-[[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylcarbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1~{H}-indene-4-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC21COC2)c1cnc(NC2Cc3cc(Cl)cc(C#N)c3C2)nc1
InChI	InChI	1.06	InChI=1S/C20H18ClN5O2/c21-15-3-12-5-16(6-17(12)13(4-15)7-22)25-19-23-8-14(9-24-19)18(27)26-2-1-20(26)10-28-11-20/h3-4,8-9,16H,1-2,5-6,10-11H2,(H,23,24,25)/t16-/m1/s1
InChIKey	InChI	1.06	IEGMVFCMBVSNLK-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc2C[C@@H](Cc2c(c1)C#N)Nc3ncc(cn3)C(=O)N4CCC45COC5
SMILES	CACTVS	3.385	Clc1cc2C[CH](Cc2c(c1)C#N)Nc3ncc(cn3)C(=O)N4CCC45COC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45COC5)C#N)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1CC(C2)Nc3ncc(cn3)C(=O)N4CCC45COC5)C#N)Cl

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