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BioLiP

PDB CCD ID: XHY
Number of entries in BioLiP: 1
Chemical formula: C20 H14 O5
InChI: InChI=1S/C20H14O5/c1-12-2-8-17-15(10-12)16(11-19(21)22)18(25-17)9-5-13-3-6-14(7-4-13)20(23)24/h2-4,6-8,10H,11H2,1H3,(H,21,22)(H,23,24)
InChIKey: ZUPRDSGKERROAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(C(O)=O)cc1)C#Cc2oc3c(c2CC(O)=O)cc(C)cc3
CACTVS 3.385Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)O)CC(=O)O
Name:4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
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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