BioLiP

PDB

BioLiP

PDB CCD ID:

RIJ

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl N4 O3

InChI:

InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-12-16-6-7-17(25)8-19(16)24(14-28)9-22(31)29(23(24)32)20-11-27-10-15-4-2-3-5-18(15)20/h2-8,10-11H,9,12-14H2,1H3,(H,26,30)/t24-/m1/s1

InChIKey:

UQYRJVFIAXFIFV-XMMPIXPASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl
CACTVS 3.385	CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45
ACDLabs 12.01	CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(C2=O)c2cncc3ccccc32)C1
OpenEye OEToolkits 2.0.7	CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl
CACTVS 3.385	CNC(=O)CN1Cc2ccc(Cl)cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45

Name:

2-[(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2',5'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide

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).