SEQ2FUN

BioLiP

PDB CCD ID: 8CF
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Cl N2 O5
InChI: InChI=1S/C19H17ClN2O5/c1-3-16(25)21-19-17(10-4-6-11(26-2)7-5-10)18(22-27-19)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
InChIKey: TWSMBEWMAUAXGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
OpenEye OEToolkits 2.0.6CCC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
Name:N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide
ChEMBL: CHEMBL3342582
ZINC: ZINC000299837985
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).