BioLiP

PDB

BioLiP

PDB CCD ID:

U2B

Number of entries in BioLiP:

Chemical formula:

C20 H15 N3 O2

InChI:

InChI=1S/C20H15N3O2/c24-18-20(10-9-13-5-2-4-8-16(13)20)22-19(25)23(18)17-12-21-11-14-6-1-3-7-15(14)17/h1-8,11-12H,9-10H2,(H,22,25)/t20-/m1/s1

InChIKey:

BYRXZERFENWTMH-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1N[C@@]2(CCc3ccccc23)C(=O)N1c4cncc5ccccc45
ACDLabs 12.01	O=C1N(C(=O)NC21CCc1ccccc12)c1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3C(=O)[C@]4(CCc5c4cccc5)NC3=O
CACTVS 3.385	O=C1N[C]2(CCc3ccccc23)C(=O)N1c4cncc5ccccc45
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3C(=O)C4(CCc5c4cccc5)NC3=O

Name:

(1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-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).