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BioLiP

PDB CCD ID: 4QR
Number of entries in BioLiP: 1
Chemical formula: C22 H15 Cl2 N3 O6 S
InChI: InChI=1S/C22H15Cl2N3O6S/c1-9-15(23)16(24)18(25-9)19(28)27-22-26-17-13(6-12(21(31)32)7-14(17)34-22)33-8-10-3-2-4-11(5-10)20(29)30/h2-7,25H,8H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)
InChIKey: UPBISVUBHUBAHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4cccc(c4)C(O)=O)c3n2)C(O)=O)c(Cl)c1Cl
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4cccc(c4)C(=O)O)Cl)Cl
Name:2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid
ChEMBL: CHEMBL4850565
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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