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BioLiP

PDB CCD ID: 6MS
Number of entries in BioLiP: 2
Chemical formula: C11 H18 N5 O4 P
InChI: InChI=1S/C11H18N5O4P/c12-11-14-9-8(10(17)15-11)13-7-16(9)5-3-1-2-4-6-21(18,19)20/h7H,1-6H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKey: CULYTKHWSUTBGY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01C(CCCCCP(O)(=O)O)n2c1N=C(NC(=O)c1nc2)N
Name:[6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid;
9-[7-(phosphonoheptyl]guanine
ChEMBL: CHEMBL1928784
ZINC: ZINC000082150634
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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