BioLiP

PDB

BioLiP

PDB CCD ID:

MIB

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O

InChI:

InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+

InChIKey:

HCYQBFAGILCNRB-BQYQJAHWSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(\C=C\c2c1ccccc1n(c2)C)C
OpenEye OEToolkits 1.5.0	CC(=O)\C=C\c1cn(c2c1cccc2)C
CACTVS 3.341	Cn1cc(C=CC(C)=O)c2ccccc12
OpenEye OEToolkits 1.5.0	CC(=O)C=Cc1cn(c2c1cccc2)C
CACTVS 3.341	Cn1cc(/C=C/C(C)=O)c2ccccc12

Name:

(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE

DrugBank:

DB08186

ZINC:

ZINC000012379249

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).