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BioLiP

PDB CCD ID: 2JI
Number of entries in BioLiP: 2
Chemical formula: C13 H15 N O2
InChI: InChI=1S/C13H15NO2/c1-3-9-4-5-12-11(6-9)10(7-13(15)16)8(2)14-12/h4-6,14H,3,7H2,1-2H3,(H,15,16)
InChIKey: RCHPIUXYDSGZFY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1ccc2c(c1)c(c([nH]2)C)CC(=O)O
ACDLabs 12.01O=C(O)Cc1c2cc(ccc2[NH]c1C)CC
CACTVS 3.385CCc1ccc2[nH]c(C)c(CC(O)=O)c2c1
Name:(5-ethyl-2-methyl-1H-indol-3-yl)acetic acid
ZINC: ZINC000002582689
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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