BioLiP

PDB

BioLiP

PDB CCD ID:

F6U

Number of entries in BioLiP:

Chemical formula:

C11 H17 N6 O6 P

InChI:

InChI=1S/C11H17N6O6P/c1-6(23-24(20,21)22)7(3-18)16-8(19)2-17-5-15-9-10(12)13-4-14-11(9)17/h4-7,18H,2-3H2,1H3,(H,16,19)(H2,12,13,14)(H2,20,21,22)/t6-,7-/m1/s1

InChIKey:

USXONNDLXUHCOD-RNFRBKRXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](O[P](O)(O)=O)[C@@H](CO)NC(=O)Cn1cnc2c(N)ncnc12
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](CO)NC(=O)Cn1cnc2c1ncnc2N)OP(=O)(O)O
CACTVS 3.385	C[CH](O[P](O)(O)=O)[CH](CO)NC(=O)Cn1cnc2c(N)ncnc12
OpenEye OEToolkits 2.0.7	CC(C(CO)NC(=O)Cn1cnc2c1ncnc2N)OP(=O)(O)O

Name:

[(2R,3R)-3-[2-(6-aminopurin-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).