BioLiP

PDB

BioLiP

PDB CCD ID:

HI4

Number of entries in BioLiP:

Chemical formula:

C23 H18 F N3 O5

InChI:

InChI=1S/C23H18FN3O5/c1-2-13-5-8-19-17(10-13)20(16-4-3-9-25-22(16)28)21(23(29)30)26(19)12-14-11-15(27(31)32)6-7-18(14)24/h3-11H,2,12H2,1H3,(H,25,28)(H,29,30)

InChIKey:

SRVDXIHMBLZCQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCc1ccc2c(c1)c(c(n2Cc3cc(ccc3F)[N+](=O)[O-])C(=O)O)C4=CC=CNC4=O
ACDLabs 12.01	[O-][N+](=O)c1cc(c(F)cc1)Cn3c2ccc(cc2c(c3C(=O)O)C4=CC=CNC4=O)CC
CACTVS 3.370	CCc1ccc2n(Cc3cc(ccc3F)[N+]([O-])=O)c(C(O)=O)c(C4=CC=CNC4=O)c2c1

Name:

5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid

ChEMBL:

CHEMBL2043298

ZINC:

ZINC000084669368

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).