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BioLiP Library

PDB CCD ID: 6W9
Number of entries in BioLiP: 2
Chemical formula: C13 H23 N5 O7 P2
InChI: InChI=1S/C13H23N5O7P2/c19-13-11-12(14-9-15-13)18(10-16-11)5-4-17(6-8-27(23,24)25)3-1-2-7-26(20,21)22/h9-10H,1-8H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)
InChIKey: UBBYDRJNNDXCEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)CCCCN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O
OpenEye OEToolkits 2.0.5c1nc2c(n1CCN(CCCCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O
Name:2-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl-(4-phosphonobutyl)amino]ethylphosphonic acid;
9-[N-(Phosphonoethyl)-N-(phosphonobutyl)-2-aminoethyl]-hypoxanthine
ChEMBL: CHEMBL3394311
ZINC: ZINC000299869103
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)(download the PDF file).
  • 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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