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BioLiP Library

PDB CCD ID: LKG
Number of entries in BioLiP: 1
Chemical formula: C18 H14 N4 O
InChI: InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
InChIKey: ZGJYGQLGSXWEMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(Cc2nnc3ccc(nn23)c4ccccc4)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc3nnc(n3n2)Cc4ccc(cc4)O
ACDLabs 10.04n1c(ccc2nnc(n12)Cc3ccc(O)cc3)c4ccccc4
Name:4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
ChEMBL: CHEMBL495898
DrugBank: DB08111
ZINC: ZINC000016052803
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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