BioLiP

PDB

BioLiP

PDB CCD ID:

2T2

Number of entries in BioLiP:

Chemical formula:

C19 H15 N O2

InChI:

InChI=1S/C19H15NO2/c1-2-14-6-5-7-15(10-14)12-20-13-16(11-19(21)22)17-8-3-4-9-18(17)20/h1,3-10,13H,11-12H2,(H,21,22)

InChIKey:

WFNGIMUEXODKKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O
CACTVS 3.385	OC(=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13
ACDLabs 12.01	O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(C#C)c3

Name:

[1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid

ChEMBL:

CHEMBL3120360

ZINC:

ZINC000098208266

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).