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Summary Geometry Related PDB entries

YOI

Summary

Name:	(2-{[(2R)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
Formula:	C19 H18 Cl2 N4 O2
Formal charge:	0
Formula weight:	405.278 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2-{[(2R)-4,6-dichloro-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~{S})-4,6-bis(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(NC2Cc3cc(Cl)cc(Cl)c3C2)nc1
InChI	InChI	1.06	InChI=1S/C19H18Cl2N4O2/c20-13-3-11-4-14(6-15(11)16(21)5-13)24-18-22-7-12(8-23-18)17(26)25-2-1-19(25)9-27-10-19/h3,5,7-8,14H,1-2,4,6,9-10H2,(H,22,23,24)/t14-/m1/s1
InChIKey	InChI	1.06	MROQDOXKUSMSRW-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(Cl)c2C[C@H](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5
SMILES	CACTVS	3.385	Clc1cc(Cl)c2C[CH](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45COC5)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1CC(C2)Nc3ncc(cn3)C(=O)N4CCC45COC5)Cl)Cl

248335

PDB entries from 2026-01-28

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