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BioLiP

PDB CCD ID: 77N
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F N6 O4
InChI: InChI=1S/C22H21FN6O4/c23-15-3-1-13(2-4-15)14-9-16(19(31)17(30)10-14)22(32)25-5-7-33-8-6-29-12-28-18-20(24)26-11-27-21(18)29/h1-4,9-12,30-31H,5-8H2,(H,25,32)(H2,24,26,27)
InChIKey: MBDKBZKJWMEJRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(CCOCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
ACDLabs 12.01n1cn(c2c1c(ncn2)N)CCOCCNC(c3c(c(cc(c3)c4ccc(F)cc4)O)O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCOCCn3cnc4c3ncnc4N)F
Name:N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-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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