BioLiP

PDB

BioLiP

PDB CCD ID:

NR0

Number of entries in BioLiP:

Chemical formula:

C13 H17 N7 O4

InChI:

InChI=1S/C13H17N7O4/c14-7-3-24-4-8(7)20(2-10(22)23)9(21)1-19-6-18-11-12(15)16-5-17-13(11)19/h5-8H,1-4,14H2,(H,22,23)(H2,15,16,17)/t7-,8-/m0/s1

InChIKey:

NDSRPVXXSCHUPN-YUMQZZPRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CC(=O)N(CC(=O)O)C3COCC3N)N
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CC(=O)N(CC(=O)O)[C@H]3COC[C@@H]3N)N
CACTVS 3.385	N[CH]1COC[CH]1N(CC(O)=O)C(=O)Cn2cnc3c(N)ncnc23
CACTVS 3.385	N[C@H]1COC[C@@H]1N(CC(O)=O)C(=O)Cn2cnc3c(N)ncnc23
ACDLabs 12.01	OC(=O)CN(C1COCC1N)C(=O)Cn1cnc2c(N)ncnc21

Name:

N-[(3R,4R)-4-aminooxolan-3-yl]-2-(6-amino-9H-purin-9-yl)-N-(2-oxoethyl)acetamide

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).