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BioLiP

PDB CCD ID: AEO
Number of entries in BioLiP: 2
Chemical formula: C22 H16 N4 O2 S
InChI: InChI=1S/C22H16N4O2S/c27-20-16-10-4-6-14-7-5-11-17(19(14)16)21(28)25(20)13-12-18-23-24-22(29)26(18)15-8-2-1-3-9-15/h1-11H,12-13H2,(H,24,29)
InChIKey: AYAUBWSUZRFVQO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2C(=NNC2=S)CCN3C(=O)c4cccc5c4c(ccc5)C3=O
ACDLabs 12.01c51c4c(ccc1)C(N(CCC=3N(c2ccccc2)C(=S)NN=3)C(c4ccc5)=O)=O
CACTVS 3.385O=C1N(CCC2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45
Name:2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
ChEMBL: CHEMBL4435239
ZINC: ZINC000006400002
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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