BioLiP

PDB

BioLiP

PDB CCD ID:

GT3

Number of entries in BioLiP:

Chemical formula:

C11 H16 N6 O4

InChI:

InChI=1S/C11H16N6O4/c1-5(19)6(3-18)14-7(20)2-17-4-13-8-9(17)15-11(12)16-10(8)21/h4-6,18-19H,2-3H2,1H3,(H,14,20)(H3,12,15,16,21)/t5-,6-/m1/s1

InChIKey:

ASZZNRVPFUUWEN-PHDIDXHHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(CO)NC(=O)Cn1cnc2c1N=C(NC2=O)N)O
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](CO)NC(=O)Cn1cnc2c1N=C(NC2=O)N)O
CACTVS 3.385	C[CH](O)[CH](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N
CACTVS 3.385	C[C@@H](O)[C@@H](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N

Name:

2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-N-[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]ethanamide

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).