BioLiP

PDB

BioLiP

PDB CCD ID:

A1AOO

Number of entries in BioLiP:

Chemical formula:

C21 H17 N O2

InChI:

InChI=1S/C21H17NO2/c1-14-6-4-8-15-9-5-10-17(20(14)15)13-22-18-11-3-2-7-16(18)12-19(22)21(23)24/h2-12H,13H2,1H3,(H,23,24)

InChIKey:

CADUYJSOORIVGY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1cc2ccccc2n1Cc1cccc2cccc(C)c21
OpenEye OEToolkits 2.0.7	Cc1cccc2c1c(ccc2)Cn3c4ccccc4cc3C(=O)O
CACTVS 3.385	Cc1cccc2cccc(Cn3c(cc4ccccc34)C(O)=O)c12

Name:

1-[(8-methylnaphthalen-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).