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BioLiP

PDB CCD ID: 3L8
Number of entries in BioLiP: 4
Chemical formula: C12 H21 N5 O8 P2
InChI: InChI=1S/C12H21N5O8P2/c18-12-10-11(13-7-14-12)17(8-15-10)2-1-16(4-6-26(19,20)21)3-5-25-9-27(22,23)24/h7-8H,1-6,9H2,(H,13,14,18)(H2,19,20,21)(H2,22,23,24)
InChIKey: DOQZRNUAQKXUPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)COCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O
CACTVS 3.385O[P](O)(=O)CCN(CCOC[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
Name:[(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid
ZINC: ZINC000221703371
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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