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BioLiP

PDB CCD ID: QAD
Number of entries in BioLiP: 1
Chemical formula: C14 H14 O5 S
InChI: InChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKey: APCLRHPWFCQIMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(CCC(=O)c2sc1cc(OC)c(cc1c2)OC)O
CACTVS 3.385COc1cc2sc(cc2cc1OC)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cc2cc(sc2cc1OC)C(=O)CCC(=O)O
Name:4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
ChEMBL: CHEMBL4434776
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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