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BioLiP

PDB CCD ID: W9Z
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N7
InChI: InChI=1S/C20H17N7/c1-13(14-5-6-17-15(10-14)4-3-9-21-17)20-24-23-19-8-7-18(25-27(19)20)16-11-22-26(2)12-16/h3-13H,1-2H3/t13-/m0/s1
InChIKey: VQYHPUHKYSSEOB-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C
ACDLabs 12.01n1nc4ccc(nn4c1C(c3cc2cccnc2cc3)C)c5cn(nc5)C
CACTVS 3.370C[CH](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5
CACTVS 3.370C[C@@H](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5
Name:6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline
ChEMBL: CHEMBL2431819
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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