BioLiP

PDB

BioLiP

PDB CCD ID:

RW9

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl N4 O3

InChI:

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

InChIKey:

ZIZXURDLSUGNHT-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O
OpenEye OEToolkits 2.0.7	CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl
ACDLabs 12.01	CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O
CACTVS 3.385	CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O
OpenEye OEToolkits 2.0.7	CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl

Name:

2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-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).