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BioLiP

PDB CCD ID: FU6
Number of entries in BioLiP: 1
Chemical formula: C20 H16 N4 O2
InChI: InChI=1S/C20H16N4O2/c1-3-9-21-20(26)14-10-13(11-15(12-14)22-18(25)4-2)19-16-7-5-6-8-17(16)23-24-19/h1,4-8,10-12H,2,9H2,(H,21,26)(H,22,25)(H,23,24)
InChIKey: QLVGPPRZJNJOLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C=CC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCC#C
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1cc(cc(c1)C(=O)NCC#C)c2c3ccccc3[nH]n2
Name:3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynyl-benzamide
ChEMBL: CHEMBL4764965
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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