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BioLiP

PDB CCD ID: 24A
Number of entries in BioLiP: 2
Chemical formula: C20 H28 N6 O5 P2
InChI: InChI=1S/C20H28N6O5P2/c1-2-26-11-22-17-19(24-18(25-20(17)26)13-3-5-14(21)6-4-13)23-15-7-9-16(10-8-15)32(27,28)12-33(29,30)31/h7-11,13-14H,2-6,12,21H2,1H3,(H,27,28)(H,23,24,25)(H2,29,30,31)/t13-,14-
InChIKey: FGMSUCIOAMNCKF-HDJSIYSDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCn1cnc2c(Nc3ccc(cc3)[P@](O)(=O)C[P](O)(O)=O)nc(nc12)[C@H]4CC[C@H](N)CC4
ACDLabs 10.04O=P(O)(O)CP(=O)(O)c1ccc(cc1)Nc3nc(nc2c3ncn2CC)C4CCC(N)CC4
OpenEye OEToolkits 1.5.0CCn1cnc2c1nc(nc2Nc3ccc(cc3)P(=O)(CP(=O)(O)O)O)C4CCC(CC4)N
OpenEye OEToolkits 1.5.0CCn1cnc2c1nc(nc2Nc3ccc(cc3)[P@](=O)(CP(=O)(O)O)O)C4CCC(CC4)N
CACTVS 3.341CCn1cnc2c(Nc3ccc(cc3)[P](O)(=O)C[P](O)(O)=O)nc(nc12)[CH]4CC[CH](N)CC4
Name:{[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMINO}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID
ChEMBL: CHEMBL1084268
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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