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BioLiP

PDB CCD ID: QGE
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N O4 S
InChI: InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3
InChIKey: FVMKJEVPLWCLMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n3
OpenEye OEToolkits 2.0.7CCCc1cc2c(cc1OC(=O)C)OC=C(C2=O)c3nc(cs3)C
Name:[3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
ChEMBL: CHEMBL2030687
ZINC: ZINC000000178273
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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