BioLiP

PDB

BioLiP

PDB CCD ID:

V1B

Number of entries in BioLiP:

Chemical formula:

C21 H17 N3 O2

InChI:

InChI=1S/C21H17N3O2/c25-19-21(10-16(11-21)14-6-2-1-3-7-14)23-20(26)24(19)18-13-22-12-15-8-4-5-9-17(15)18/h1-9,12-13,16H,10-11H2,(H,23,26)/t16-,21+

InChIKey:

BWBPGOKJGLWQEA-NBEIKUQISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CC3(C2)C(=O)N(C(=O)N3)c4cncc5c4cccc5
CACTVS 3.385	O=C1N[C@]2(C[C@H](C2)c3ccccc3)C(=O)N1c4cncc5ccccc45
CACTVS 3.385	O=C1N[C]2(C[CH](C2)c3ccccc3)C(=O)N1c4cncc5ccccc45

Name:

7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-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).