BioLiP

PDB

BioLiP

PDB CCD ID:

A1I4H

Number of entries in BioLiP:

Chemical formula:

C14 H20 N6 O4

InChI:

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:

WROHBSJOOWPPFF-RKDXNWHRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2c(ncn2[C@@H]3CN(C[C@H]3O)C(=O)CCN)C(=O)N(C1=O)C
CACTVS 3.385	CN1C(=O)N(C)c2n(cnc2C1=O)[C@@H]3CN(C[C@H]3O)C(=O)CCN
CACTVS 3.385	CN1C(=O)N(C)c2n(cnc2C1=O)[CH]3CN(C[CH]3O)C(=O)CCN
OpenEye OEToolkits 2.0.7	CN1c2c(ncn2C3CN(CC3O)C(=O)CCN)C(=O)N(C1=O)C

Name:

9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).