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BioLiP

PDB CCD ID: PV5
Number of entries in BioLiP: 1
Chemical formula: C21 H16 F N7 O
InChI: InChI=1S/C21H16FN7O/c1-12-14(3-2-5-24-12)17-10-26-21(29-11-27-28-20(17)29)25-9-16-15-4-6-30-19(15)13(8-23)7-18(16)22/h2-3,5,7,10-11H,4,6,9H2,1H3,(H,25,26)
InChIKey: HTLKMVIYVDETDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n5cnnc25
OpenEye OEToolkits 2.0.7Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(cc(c5c4CCO5)C#N)F
Name:5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
ChEMBL: CHEMBL4748924
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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