BioLiP

PDB

BioLiP

PDB CCD ID:

SQW

Number of entries in BioLiP:

Chemical formula:

C15 H17 N O3

InChI:

InChI=1S/C15H17NO3/c1-11(2)19-15(18)8-7-14(17)16-10-9-12-5-3-4-6-13(12)16/h3-6,9-11H,7-8H2,1-2H3

InChIKey:

VNSAQZLLFVPFAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)OC(=O)CCC(=O)n1ccc2c1cccc2
CACTVS 3.385	CC(C)OC(=O)CCC(=O)n1ccc2ccccc12

Name:

propan-2-yl 4-indol-1-yl-4-oxidanylidene-butanoate

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).