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BioLiP

PDB CCD ID: 8CU
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Br N2 O5
InChI: InChI=1S/C18H15BrN2O5/c1-9(22)20-18-16(10-3-5-11(25-2)6-4-10)17(21-26-18)12-7-13(19)15(24)8-14(12)23/h3-8,23-24H,1-2H3,(H,20,22)
InChIKey: LPNPUVWHHAMBGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Br)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Br)c(O)cc3O
Name:N-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide
ChEMBL: CHEMBL3342593
ZINC: ZINC000299835776
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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