SEQ2FUN

BioLiP

PDB CCD ID: 2VU
Number of entries in BioLiP: 4
Chemical formula: C22 H16 N8 O
InChI: InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)
InChIKey: LBYBJJIMARLHMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
ACDLabs 12.01N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45
CACTVS 3.385O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5
Name:N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
ChEMBL: CHEMBL3263036
ZINC: ZINC000098208323
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).