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BioLiP

PDB CCD ID: R53
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Cl2 N4 O4 S
InChI: InChI=1S/C18H16Cl2N4O4S/c1-8-12(19)13(20)15(21-8)16(25)23-18-22-14-10(24-2-4-28-5-3-24)6-9(17(26)27)7-11(14)29-18/h6-7,21H,2-5H2,1H3,(H,26,27)(H,22,23,25)
InChIKey: XMRMYIYEEWALOZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)N4CCOCC4)Cl)Cl
CACTVS 3.385Cc1[nH]c(C(=O)Nc2sc3cc(cc(N4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl
Name:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid
ChEMBL: CHEMBL5288212
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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