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BioLiP

PDB CCD ID: HET
Number of entries in BioLiP: 1
Chemical formula: C26 H30 N5 O2 P
InChI: InChI=1S/C26H30N5O2P/c1-34(2,33)22-12-10-20(11-13-22)28-25-23-26(30-24(29-25)19-7-3-4-8-19)31(17-27-23)15-14-18-6-5-9-21(32)16-18/h5-6,9-13,16-17,19,32H,3-4,7-8,14-15H2,1-2H3,(H,28,29,30)
InChIKey: VVOYROSONSLQQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CP(=O)(C)c1ccc(cc1)Nc2c3c(nc(n2)C4CCCC4)n(cn3)CCc5cccc(c5)O
ACDLabs 10.04O=P(c1ccc(cc1)Nc4nc(nc2c4ncn2CCc3cccc(O)c3)C5CCCC5)(C)C
CACTVS 3.341C[P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C5CCCC5)cc1
Name:3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL
ChEMBL: CHEMBL1089405
ZINC: ZINC000013981078
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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