BioLiP

PDB

BioLiP

PDB CCD ID:

R4F

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O2

InChI:

InChI=1S/C13H13NO2/c1-9(2)13(16)14-7-10(8-15)11-5-3-4-6-12(11)14/h3-9H,1-2H3

InChIKey:

GAZDTEOBGBWWLL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C(=O)n1cc(C=O)c2ccccc12
ACDLabs 12.01	CC(C)C(=O)n1cc(C=O)c2ccccc21
OpenEye OEToolkits 2.0.7	CC(C)C(=O)n1cc(c2c1cccc2)C=O

Name:

1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form

ZINC:

ZINC000049815776

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).