BioLiP

PDB

BioLiP

PDB CCD ID:

A1IVZ

Number of entries in BioLiP:

Chemical formula:

C22 H22 N2 O3

InChI:

InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1

InChIKey:

KDDHBJICVBONAX-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C
OpenEye OEToolkits 2.0.7	C[C@@H]1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C
CACTVS 3.385	C[CH]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14
CACTVS 3.385	C[C@@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14

Name:

2-[2-oxidanylidene-2-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-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).