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BioLiP

PDB CCD ID: 3L6
Number of entries in BioLiP: 6
Chemical formula: C12 H22 N7 O4 P
InChI: InChI=1S/C12H22N7O4P/c13-2-1-3-18(6-7-24(21,22)23)4-5-19-8-15-9-10(19)16-12(14)17-11(9)20/h8H,1-7,13H2,(H2,21,22,23)(H3,14,16,17,20)
InChIKey: JXSWXCFQTAYPAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCCN)CCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NCCCN(CCn1cnc2C(=O)NC(=Nc12)N)CC[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)CCN(CCCN)CCn1c2N=C(NC(=O)c2nc1)N
Name:(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid
ZINC: ZINC000221703225
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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