BioLiP

PDB

BioLiP

PDB CCD ID:

6SR

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O4

InChI:

InChI=1S/C21H20N2O4/c24-18-5-1-14-11-16(3-4-17(14)18)22-7-9-23(10-8-22)21(25)15-2-6-19-20(12-15)27-13-26-19/h2-4,6,11-12H,1,5,7-10,13H2

InChIKey:

JAFWBQRYWNPFPG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CCc2cc(ccc12)N3CCN(CC3)C(=O)c4ccc5OCOc5c4
OpenEye OEToolkits 2.0.5	c1cc2c(cc1C(=O)N3CCN(CC3)c4ccc5c(c4)CCC5=O)OCO2

Name:

5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one

ChEMBL:

CHEMBL4074543

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).