BioLiP

PDB

BioLiP

PDB CCD ID:

A1AO8

Number of entries in BioLiP:

Chemical formula:

C24 H21 F N2 O3

InChI:

InChI=1S/C24H21FN2O3/c1-26(2)22(28)13-20-19-12-17(25)10-11-21(19)27(23(20)24(29)30)14-16-8-5-7-15-6-3-4-9-18(15)16/h3-12H,13-14H2,1-2H3,(H,29,30)

InChIKey:

SZZHBDYOLFEVKI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(=O)Cc1c2cc(ccc2n(c1C(=O)O)Cc3cccc4c3cccc4)F
CACTVS 3.385	CN(C)C(=O)Cc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O
ACDLabs 12.01	CN(C)C(=O)Cc1c2cc(F)ccc2n(Cc2cccc3ccccc32)c1C(=O)O

Name:

3-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-1-[(naphthalen-1-yl)methyl]-1H-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).