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BioLiP

PDB CCD ID: NWK
Number of entries in BioLiP: 2
Chemical formula: C20 H20 Cl2 N4 O5 S
InChI: InChI=1S/C20H20Cl2N4O5S/c1-10-14(21)15(22)17(23-10)18(27)25-20-24-16-12(8-11(19(28)29)9-13(16)32-20)31-7-4-26-2-5-30-6-3-26/h8-9,23H,2-7H2,1H3,(H,28,29)(H,24,25,27)
InChIKey: IALGYKMHQTUZKU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCCN4CCOCC4)Cl)Cl
CACTVS 3.385Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCCN4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl
Name:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid
ChEMBL: CHEMBL5028560
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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