BioLiP

PDB

BioLiP

PDB CCD ID:

F73

Number of entries in BioLiP:

Chemical formula:

C11 H17 N6 O7 P

InChI:

InChI=1S/C11H17N6O7P/c1-5(24-25(21,22)23)6(3-18)14-7(19)2-17-4-13-8-9(17)15-11(12)16-10(8)20/h4-6,18H,2-3H2,1H3,(H,14,19)(H2,21,22,23)(H3,12,15,16,20)/t5-,6-/m1/s1

InChIKey:

WFAAGLMOJNVWOI-PHDIDXHHSA-N

SMILES:

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

Name:

[(2R,3R)-3-[2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate

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).