BioLiP

PDB

BioLiP

PDB CCD ID:

9PP

Number of entries in BioLiP:

Chemical formula:

C9 H13 N6 O4 P

InChI:

InChI=1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/t5-/m0/s1

InChIKey:

LWEKFDHXJHJYGB-YFKPBYRVSA-L

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@@H](Cn1cnc2c1nc(nc2N)N)OCP(=O)([O-])[O-]
ACDLabs 10.04	[O-]P([O-])(=O)COC(C)Cn1c2nc(nc(c2nc1)N)N
OpenEye OEToolkits 1.5.0	CC(Cn1cnc2c1nc(nc2N)N)OCP(=O)([O-])[O-]
CACTVS 3.341	C[CH](Cn1cnc2c(N)nc(N)nc12)OC[P]([O-])([O-])=O
CACTVS 3.341	C[C@@H](Cn1cnc2c(N)nc(N)nc12)OC[P]([O-])([O-])=O

Name:

2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE

DrugBank:

DB02222

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).