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BioLiP

PDB CCD ID: 0SI
Number of entries in BioLiP: 1
Chemical formula: C18 H13 N O2 S
InChI: InChI=1S/C18H13NO2S/c20-17-14-7-6-13(21-11-12-4-2-1-3-5-12)10-16(14)15-8-9-22-18(15)19-17/h1-10H,11H2,(H,19,20)
InChIKey: DQIYFADDZCXPMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2ccc3c(c2)-c4ccsc4NC3=O
Name:8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
ChEMBL: CHEMBL5076823
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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