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BioLiP

PDB CCD ID: 2B5
Number of entries in BioLiP: 2
Chemical formula: C21 H18 N2 O5
InChI: InChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKey: CYMXZVQAGCGDHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(n2CC(=O)O)CNC(=O)c3cc4ccccc4o3
CACTVS 3.352COc1ccc2n(CC(O)=O)c(CNC(=O)c3oc4ccccc4c3)cc2c1
Name:2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
ChEMBL: CHEMBL1229883
ZINC: ZINC000044459905
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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