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BioLiP Library

PDB CCD ID: V0D
Number of entries in BioLiP: 1
Chemical formula: C20 H23 F N4
InChI: InChI=1S/C20H23FN4/c1-2-17-13-19(24-11-5-3-4-6-12-24)25-20(23-17)18(14-22-25)15-7-9-16(21)10-8-15/h7-10,13-14H,2-6,11-12H2,1H3
InChIKey: BQIPJVLJUIILIA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4
CACTVS 3.385CCc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
ACDLabs 12.01C1N(CCCCC1)c4n2c(c(cn2)c3ccc(cc3)F)nc(c4)CC
Name:7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
ChEMBL: CHEMBL5086213
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)(download the PDF file).
  • 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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