SEQ2FUN

BioLiP

PDB CCD ID: 8DU
Number of entries in BioLiP: 1
Chemical formula: C20 H17 Cl N2 O5
InChI: InChI=1S/C20H17ClN2O5/c1-27-12-6-4-10(5-7-12)17-18(13-8-14(21)16(25)9-15(13)24)23-28-20(17)22-19(26)11-2-3-11/h4-9,11,24-25H,2-3H2,1H3,(H,22,26)
InChIKey: DWCUAHBOVUBFHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl)c(O)cc4O
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)Cl
Name:N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
ChEMBL: CHEMBL3342588
ZINC: ZINC000299831505

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).