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BioLiP

PDB CCD ID: PUX
Number of entries in BioLiP: 1
Chemical formula: C17 H18 F N5 O2
InChI: InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
InChIKey: ARWHTQLGMWHTAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14
ACDLabs 10.04Fc1nc2n(c(nc2c(n1)N)Cc3ccc4OCOc4c3)CCCC
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1nc(nc2N)F)Cc3ccc4c(c3)OCO4
Name:8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE
ChEMBL: CHEMBL109822
DrugBank: DB04254
ZINC: ZINC000003833895
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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