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BioLiP

PDB CCD ID: PU0
Number of entries in BioLiP: 1
Chemical formula: C18 H22 F N5 O2
InChI: InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
InChIKey: PASRTKOWXJDFFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
ACDLabs 10.04Fc1nc(c2nc(n(c2n1)CCCC)Cc3cc(OC)ccc3OC)N
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)OC
Name:9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
ChEMBL: CHEMBL326651
DrugBank: DB04054
ZINC: ZINC000006380071
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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