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BioLiP Library

PDB CCD ID: XB4
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F N2 O3
InChI: InChI=1S/C19H19FN2O3/c1-4-25-18-14(8-11(20)9-21-18)15-13-7-5-6-12(10(2)3)16(13)22-17(15)19(23)24/h5-10,22H,4H2,1-3H3,(H,23,24)
InChIKey: JXCQXSXBRUCDNT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1c(cc(cn1)F)c2c3cccc(c3[nH]c2C(=O)O)C(C)C
CACTVS 3.385CCOc1ncc(F)cc1c2c([nH]c3c(cccc23)C(C)C)C(O)=O
Name:3-(2-ethoxy-5-fluoranyl-pyridin-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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