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Summary Geometry Related PDB entries

Y9I

Summary

Name:	N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
Formula:	C20 H19 Cl N6
Formal charge:	0
Formula weight:	378.858 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
OpenEye OEToolkits	2.0.7	~{N}-[(2~{R})-5-chloranyl-2,3-dihydro-1~{H}-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2CC(Cc2c1)Nc1ncc2CN(Cc2n1)c1ncc(C)cn1
InChI	InChI	1.06	InChI=1S/C20H19ClN6/c1-12-7-23-20(24-8-12)27-10-15-9-22-19(26-18(15)11-27)25-17-5-13-2-3-16(21)4-14(13)6-17/h2-4,7-9,17H,5-6,10-11H2,1H3,(H,22,25,26)/t17-/m0/s1
InChIKey	InChI	1.06	UDSIBLYUVLTITO-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnc(nc1)N2Cc3cnc(N[C@@H]4Cc5ccc(Cl)cc5C4)nc3C2
SMILES	CACTVS	3.385	Cc1cnc(nc1)N2Cc3cnc(N[CH]4Cc5ccc(Cl)cc5C4)nc3C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1)N2Cc3cnc(nc3C2)N[C@@H]4Cc5ccc(cc5C4)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1)N2Cc3cnc(nc3C2)NC4Cc5ccc(cc5C4)Cl

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