BioLiP

PDB

BioLiP

PDB CCD ID:

XDS

Number of entries in BioLiP:

Chemical formula:

C6 H6 N4 O5

InChI:

InChI=1S/C6H6N4O5/c1-10-2-6(15-14,9-5(10)13)3(11)8-4(12)7-2/h14H,1H3,(H,9,13)(H,8,11,12)/t6-/m0/s1

InChIKey:

JQXTWGOGXIASQD-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12
OpenEye OEToolkits 1.7.6	CN1C2=NC(=O)NC(=O)C2(NC1=O)OO
CACTVS 3.385	CN1C(=O)N[C]2(OO)C(=O)NC(=O)N=C12
OpenEye OEToolkits 1.7.6	CN1C2=NC(=O)NC(=O)[C@@]2(NC1=O)OO
ACDLabs 12.01	O=C2N=C1N(C(=O)NC1(OO)C(=O)N2)C

Name:

(5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione

ZINC:

ZINC000223254619

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).