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BioLiP Library

PDB CCD ID: XKL
Number of entries in BioLiP: 1
Chemical formula: C18 H15 N3 O7
InChI: InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)
InChIKey: DAESMMVDEWYEKZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc3)[N+]([O-])=O
ACDLabs 12.01O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NCC
OpenEye OEToolkits 1.9.2CCNC(=O)c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O-])O)O
Name:5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
ChEMBL: CHEMBL2443029
ZINC: ZINC000095921246
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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