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BioLiP Library

PDB CCD ID: 6WA
Number of entries in BioLiP: 2
Chemical formula: C13 H22 N4 O7 P2
InChI: InChI=1S/C13H22N4O7P2/c18-13-12-11(15-9-16-13)10(7-14-12)8-17(3-1-5-25(19,20)21)4-2-6-26(22,23)24/h7,9,14H,1-6,8H2,(H,15,16,18)(H2,19,20,21)(H2,22,23,24)
InChIKey: UJUSHVYEYJBIDB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 2.0.5c1c(c2c([nH]1)C(=O)NC=N2)CN(CCCP(=O)(O)O)CCCP(=O)(O)O
Name:3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid;
9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypoxanthine
ChEMBL: CHEMBL4849719
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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