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Summary Geometry Related PDB entries

A1I4H

Summary

Name:	9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
Formula:	C14 H20 N6 O4
Formal charge:	0
Formula weight:	336.346 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H20N6O4/c1-17-12-11(13(23)18(2)14(17)24)16-7-20(12)8-5-19(6-9(8)21)10(22)3-4-15/h7-9,21H,3-6,15H2,1-2H3/t8-,9-/m1/s1
InChIKey	InChI	1.06	WROHBSJOOWPPFF-RKDXNWHRSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2n(cnc2C1=O)[C@@H]3CN(C[C@H]3O)C(=O)CCN
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2n(cnc2C1=O)[CH]3CN(C[CH]3O)C(=O)CCN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c(ncn2[C@@H]3CN(C[C@H]3O)C(=O)CCN)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(ncn2C3CN(CC3O)C(=O)CCN)C(=O)N(C1=O)C

250359

PDB entries from 2026-03-11

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