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BioLiP

PDB CCD ID: XMZ
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O3
InChI: InChI=1S/C20H22N2O3/c1-5-25-15-10-21-9-12(4)16(15)17-14-8-6-7-13(11(2)3)18(14)22-19(17)20(23)24/h6-11,22H,5H2,1-4H3,(H,23,24)
InChIKey: DOUTYJZPRYELQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cncc(c1c2c3cccc(c3[nH]c2C(=O)O)C(C)C)C
CACTVS 3.385CCOc1cncc(C)c1c2c([nH]c3c(cccc23)C(C)C)C(O)=O
Name:3-(3-ethoxy-5-methyl-pyridin-4-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).
  • 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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