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BioLiP

PDB CCD ID: QGW
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N O4 S
InChI: InChI=1S/C19H19NO4S/c1-5-6-13-7-14-16(8-15(13)24-12(4)21)23-11(3)17(18(14)22)19-20-10(2)9-25-19/h7-9H,5-6H2,1-4H3
InChIKey: NVGMNXGIQPMJSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C
CACTVS 3.385CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3
Name:[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
ZINC: ZINC000000630421
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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