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BioLiP

PDB CCD ID: BJB
Number of entries in BioLiP: 5
Chemical formula: C19 H15 Cl N2 O4 S2
InChI: InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3ccc4ncsc4c3
OpenEye OEToolkits 2.0.6c1cc2c(cc1S(=O)(=O)n3c4ccc(cc4cc3CCCC(=O)O)Cl)scn2
Name:4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid
ChEMBL: CHEMBL4091374
DrugBank: DB14801
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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