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BioLiP Library

PDB CCD ID: D85
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl2 N3 O4 S2
InChI: InChI=1S/C18H15Cl2N3O4S2/c19-12-3-1-11(2-4-12)16-17(20)28-18(22-16)23(10-9-15(24)25)13-5-7-14(8-6-13)29(21,26)27/h1-8H,9-10H2,(H,24,25)(H2,21,26,27)
InChIKey: CCRRLYHDIDPHEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl)c(n2)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(sc(n2)N(CCC(=O)O)c3ccc(cc3)S(=O)(=O)N)Cl)Cl
Name:3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid
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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