BioLiP

PDB

BioLiP

PDB CCD ID:

KRB

Number of entries in BioLiP:

Chemical formula:

C18 H15 N O2

InChI:

InChI=1S/C18H15NO2/c20-17(10-13-6-2-1-3-7-13)18(21)11-14-12-19-16-9-5-4-8-15(14)16/h1-9,12,19H,10-11H2

InChIKey:

AWNMAACWZSNOOV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O=C(Cc1ccccc1)C(=O)Cc2c[nH]c3ccccc23
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(=O)C(=O)Cc2c[nH]c3c2cccc3
ACDLabs 10.04	O=C(C(=O)Cc2c1ccccc1nc2)Cc3ccccc3

Name:

KURASOIN B;
1-(2H-INDOL-3-YL)-4-PHENYL-BUTANE-2,3-DIONE

ChEMBL:

CHEMBL1233879

ZINC:

ZINC000006529329

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).