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Summary Geometry Related PDB entries

YMU

Summary

Name:	N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(oxetane-3-sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
Formula:	C18 H19 Cl N4 O3 S
Formal charge:	0
Formula weight:	406.886 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-(oxetane-3-sulfonyl)-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-(oxetan-3-ylsulfonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N1Cc2nc(NC3Cc4ccc(Cl)cc4C3)ncc2C1)C1COC1
InChI	InChI	1.06	InChI=1S/C18H19ClN4O3S/c19-14-2-1-11-4-15(5-12(11)3-14)21-18-20-6-13-7-23(8-17(13)22-18)27(24,25)16-9-26-10-16/h1-3,6,15-16H,4-5,7-10H2,(H,20,21,22)/t15-/m0/s1
InChIKey	InChI	1.06	MGCMXBWEEHFPAH-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2C[C@H](Cc2c1)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5
SMILES	CACTVS	3.385	Clc1ccc2C[CH](Cc2c1)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)C[C@@H](C2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)CC(C2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5

251801

PDB entries from 2026-04-08

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