BioLiP

PDB

BioLiP

PDB CCD ID:

XTS

Number of entries in BioLiP:

Chemical formula:

C10 H12 N4 O6

InChI:

InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9+/m1/s1

InChIKey:

UBORTCNDUKBEOP-BDXYJKHTSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C3Nc1c(ncn1C2OC(C(O)C2O)CO)C(=O)N3
OpenEye OEToolkits 1.5.0	c1nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
CACTVS 3.341	OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.5.0	c1nc2c(n1[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O
CACTVS 3.341	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc23

Name:

9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PURINE-2,6-DIONE;
XANTHOSINE;
9-BETA-D-RIBOFURANOSYLXANTHINE

ZINC:

ZINC000016051973

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).