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BioLiP

PDB CCD ID: V3O
Number of entries in BioLiP: 2
Chemical formula: C15 H13 Cl N4 O S2
InChI: InChI=1S/C15H13ClN4OS2/c1-8-13(23-15(17-8)18-9(2)21)12-7-22-14(20-12)19-11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,19,20)(H,17,18,21)
InChIKey: XDADMRNUKRNNLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccc(cc3)Cl
ACDLabs 12.01CC(=O)Nc1nc(C)c(s1)c1csc(Nc2ccc(Cl)cc2)n1
CACTVS 3.385CC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(Cl)cc3)n2
Name:N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide
ChEMBL: CHEMBL548080
ZINC: ZINC000000861830
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)(download the PDF file).
  • 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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