SEQ2FUN

BioLiP

PDB CCD ID: 3L5
Number of entries in BioLiP: 10
Chemical formula: C13 H24 N6 O8 P2
InChI: InChI=1S/C13H24N6O8P2/c14-13-16-11-10(12(20)17-13)15-9-19(11)2-1-18(4-7-28(21,22)23)3-5-27-6-8-29(24,25)26/h9H,1-8H2,(H2,21,22,23)(H2,24,25,26)(H3,14,16,17,20)
InChIKey: ONMAFLJUDYCSLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)NC(=NC2=O)N
CACTVS 3.385NC1=NC(=O)c2ncn(CCN(CCOCC[P](O)(O)=O)CC[P](O)(O)=O)c2N1
ACDLabs 12.01O=P(O)(O)CCOCCN(CCP(=O)(O)O)CCn1c2NC(=NC(=O)c2nc1)N
Name:(2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid
ChEMBL: CHEMBL3394316
ZINC: ZINC000221703148
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).