BioLiP

PDB

BioLiP

PDB CCD ID:

XB4

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1c(cc(cn1)F)c2c3cccc(c3[nH]c2C(=O)O)C(C)C
CACTVS 3.385	CCOc1ncc(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, Lydia 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).