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BioLiP

PDB CCD ID: 77H
Number of entries in BioLiP: 1
Chemical formula: C23 H23 F N6 O3
InChI: InChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)19(31)11-15)22(33)26-8-2-1-3-9-30-13-28-18-12-27-23(25)29-21(18)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,29)
InChIKey: KUZQYEZWVYHXLQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncc2ncn(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)c2n1
ACDLabs 12.01n1cn(c2c1cnc(n2)N)CCCCCNC(c4c(c(cc(c3ccc(F)cc3)c4)O)O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3nc(nc4)N)F
Name:N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
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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