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BioLiP

PDB CCD ID: 24H
Number of entries in BioLiP: 2
Chemical formula: C9 H14 N5 O6 P
InChI: InChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)/t5-/m0/s1
InChIKey: VXDNQJCXIVLMQW-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(C[C@@H](CO)OC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0c1nc2c(n1CC(CO)OCP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C[C@@H](CO)OCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(C[CH](CO)OC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 10.04O=P(O)(O)COC(CO)Cn1c2N=C(NC(=O)c2nc1)N
Name:{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
ChEMBL: CHEMBL419692
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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