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BioLiP

PDB CCD ID: X4D
Number of entries in BioLiP: 2
Chemical formula: C22 H19 N5
InChI: InChI=1S/C22H19N5/c1-16-9-10-20-19(14-16)25-22(26(20)17-6-3-2-4-7-17)12-11-21-23-15-18-8-5-13-24-27(18)21/h2-10,13-15H,11-12H2,1H3
InChIKey: UVMQXAHTUGJOHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)C
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4ncc5n4nccc5
CACTVS 3.385Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c5ccccc5
Name:7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
ChEMBL: CHEMBL3288411
ZINC: ZINC000098209602
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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