English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

Y2U

Summary

Name:	2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}-6-(oxetan-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
Formula:	C18 H17 Cl N4 O2
Formal charge:	0
Formula weight:	356.806 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}-6-(oxetan-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
OpenEye OEToolkits	2.0.7	2-[[(2~{R})-5-chloranyl-2,3-dihydro-1~{H}-inden-2-yl]amino]-6-(oxetan-3-yl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2CC(Cc2c1)Nc1nc2CN(C3COC3)C(=O)c2cn1
InChI	InChI	1.06	InChI=1S/C18H17ClN4O2/c19-12-2-1-10-4-13(5-11(10)3-12)21-18-20-6-15-16(22-18)7-23(17(15)24)14-8-25-9-14/h1-3,6,13-14H,4-5,7-9H2,(H,20,21,22)/t13-/m0/s1
InChIKey	InChI	1.06	IRYDHCPYJSJTMH-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2C[C@H](Cc2c1)Nc3ncc4C(=O)N(Cc4n3)C5COC5
SMILES	CACTVS	3.385	Clc1ccc2C[CH](Cc2c1)Nc3ncc4C(=O)N(Cc4n3)C5COC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)C[C@@H](C2)Nc3ncc4c(n3)CN(C4=O)C5COC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)CC(C2)Nc3ncc4c(n3)CN(C4=O)C5COC5

251174

PDB entries from 2026-03-25

PDB statistics

PDBj update info

Contact PDBj

numon