BioLiP

PDB

BioLiP

PDB CCD ID:

FXB

Number of entries in BioLiP:

Chemical formula:

C21 H21 N O3

InChI:

InChI=1S/C21H21NO3/c1-4-11-25-16-10-5-7-13-17(16)20-19(21(13)24)18-14(22(20)12(2)3)8-6-9-15(18)23/h4-5,7,10,12H,1,6,8-9,11H2,2-3H3

InChIKey:

SPPQIWGQWJYZTO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)n1c2c(c3c1-c4c(cccc4OCC=C)C3=O)C(=O)CCC2
CACTVS 3.385	CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13

Name:

5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione

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).