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BioLiP

PDB CCD ID: BNQ
Number of entries in BioLiP: 1
Chemical formula: C22 H18 N2 O S
InChI: InChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)
InChIKey: GYQWKTIZRYVFEM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CC(=O)Nc2nc3ccccc3s2)c4ccccc4
CACTVS 3.385O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3
Name:~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
ChEMBL: CHEMBL3235533
ZINC: ZINC000000651288
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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