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BioLiP

PDB CCD ID: 2VT
Number of entries in BioLiP: 2
Chemical formula: C19 H14 N6 O
InChI: InChI=1S/C19H14N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h1-8,10,12H,11H2,(H,22,26)(H,23,24)
InChIKey: QOSKBOUKENYWAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N
ACDLabs 12.01N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c3c4ccccc4nn3
CACTVS 3.385O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34
Name:N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide
ChEMBL: CHEMBL3262780
ZINC: ZINC000033916525
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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