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BioLiP

PDB CCD ID: XCJ
Number of entries in BioLiP: 4
Chemical formula: C17 H14 N4 O3 S3
InChI: InChI=1S/C17H14N4O3S3/c1-27(23,24)12-4-5-13-14(9-12)26-16(19-13)20-15(22)8-11-10-25-17(18-11)21-6-2-3-7-21/h2-7,9-10H,8H2,1H3,(H,19,20,22)
InChIKey: KRKFVNMZGZWPHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)Cc3csc(n3)n4cccc4
ACDLabs 12.01CS(c1ccc2c(c1)sc(n2)NC(Cc3csc(n3)n4cccc4)=O)(=O)=O
CACTVS 3.385C[S](=O)(=O)c1ccc2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1
Name:N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide
ZINC: ZINC000036708379
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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