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BioLiP

PDB CCD ID: 4R3
Number of entries in BioLiP: 1
Chemical formula: C14 H9 Cl2 N3 O4 S
InChI: InChI=1S/C14H9Cl2N3O4S/c1-4-9(15)10(16)11(17-4)12(21)19-14-18-6-3-7(20)5(13(22)23)2-8(6)24-14/h2-3,17,20H,1H3,(H,22,23)(H,18,19,21)
InChIKey: SEAMOYQPPFJZJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)c(Cl)c1Cl
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3cc(c(cc3s2)C(=O)O)O)Cl)Cl
Name:2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid
ChEMBL: CHEMBL4862321
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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