BioLiP

PDB

BioLiP

PDB CCD ID:

NMI

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O2

InChI:

InChI=1S/C12H13NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)

InChIKey:

VVKVBQDZJLGAFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCc2c1ccccc1n(c2)C
OpenEye OEToolkits 1.9.2	Cn1cc(c2c1cccc2)CCC(=O)O
CACTVS 3.385	Cn1cc(CCC(O)=O)c2ccccc12

Name:

3-(1-methyl-1H-indol-3-yl)propanoic acid

ZINC:

ZINC000000873830

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).