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Summary Geometry Related PDB entries

XJ6

Summary

Name:	(2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
Formula:	C19 H19 Cl N4 O2
Formal charge:	0
Formula weight:	370.833 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC21COC2)c1cnc(NC2Cc3ccc(Cl)cc3C2)nc1
InChI	InChI	1.06	InChI=1S/C19H19ClN4O2/c20-15-2-1-12-6-16(7-13(12)5-15)23-18-21-8-14(9-22-18)17(25)24-4-3-19(24)10-26-11-19/h1-2,5,8-9,16H,3-4,6-7,10-11H2,(H,21,22,23)/t16-/m0/s1
InChIKey	InChI	1.06	HAPPEVDZYHPJET-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2C[C@H](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5
SMILES	CACTVS	3.385	Clc1ccc2C[CH](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45COC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)CC(C2)Nc3ncc(cn3)C(=O)N4CCC45COC5

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