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BioLiP

PDB CCD ID: SW5
Number of entries in BioLiP: 2
Chemical formula: C22 H22 F N5
InChI: InChI=1S/C22H22FN5/c23-19-3-1-15(2-4-19)9-17-12-26-22-21(17)10-16(11-25-22)18-13-27-28(14-18)20-5-7-24-8-6-20/h1-4,10-14,20,24H,5-9H2,(H,25,26)
InChIKey: YNHYKEIIJAKBHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)F
CACTVS 3.385Fc1ccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5)cc1
Name:3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
ChEMBL: CHEMBL4792886
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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