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BioLiP

PDB CCD ID: EGU
Number of entries in BioLiP: 2
Chemical formula: C21 H16 Cl2 F N3 O4 S
InChI: InChI=1S/C21H16Cl2FN3O4S/c1-26(16-7-14(22)15(24)6-13(16)20(29)30)19(28)17-18(23)32-21(25-17)27-8-10-3-4-12(31-2)5-11(10)9-27/h3-7H,8-9H2,1-2H3,(H,29,30)
InChIKey: LTJYYDAAQPZAGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1cc(c(cc1C(=O)O)F)Cl)C(=O)c2c(sc(n2)N3Cc4ccc(cc4C3)OC)Cl
CACTVS 3.385COc1ccc2CN(Cc2c1)c3sc(Cl)c(n3)C(=O)N(C)c4cc(Cl)c(F)cc4C(O)=O
Name:4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic acid
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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