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BioLiP

PDB CCD ID: XA9
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N2 O3
InChI: InChI=1S/C19H20N2O3/c1-4-24-18-14(9-6-10-20-18)15-13-8-5-7-12(11(2)3)16(13)21-17(15)19(22)23/h5-11,21H,4H2,1-3H3,(H,22,23)
InChIKey: FQMUHSXCUGVIDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ncccc1c2c([nH]c3c(cccc23)C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CCOc1c(cccn1)c2c3cccc(c3[nH]c2C(=O)O)C(C)C
Name:3-(2-ethoxypyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic 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)(download the PDF file).
  • 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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