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BioLiP

PDB CCD ID: EWK
Number of entries in BioLiP: 3
Chemical formula: C22 H19 N3 O S2
InChI: InChI=1S/C22H19N3OS2/c23-22-25-19-11-10-18(12-20(19)28-22)27-14-16-6-8-17(9-7-16)21(26)24-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,23,25)(H,24,26)
InChIKey: SHIMUUKQGMXWNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N
CACTVS 3.385Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4ccccc4)ccc2n1
Name:4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
ChEMBL: CHEMBL4562350
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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