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BioLiP Library

PDB CCD ID: CL3
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N5 O
InChI: InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3
InChIKey: ALBWBHNFOJJMCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C(C)=O)c1cccc(c1)c2nnc3ccc(nn23)c4ccccc4
ACDLabs 10.04O=C(N(c4cccc(c2nnc1ccc(nn12)c3ccccc3)c4)C)C
OpenEye OEToolkits 1.5.0CC(=O)N(C)c1cccc(c1)c2nnc3n2nc(cc3)c4ccccc4
Name:N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL)PHENYL]ACETAMIDE
ChEMBL: CHEMBL369180
DrugBank: DB04154
ZINC: ZINC000012504169
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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