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BioLiP

PDB CCD ID: 9PP
Number of entries in BioLiP: 12
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[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 1.5.0CC(Cn1cnc2c1nc(nc2N)N)OCP(=O)([O-])[O-]
CACTVS 3.341C[CH](Cn1cnc2c(N)nc(N)nc12)OC[P]([O-])([O-])=O
CACTVS 3.341C[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, Peter L 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).

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