BioLiP

PDB

BioLiP

PDB CCD ID:

R3I

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl F N2 O2

InChI:

InChI=1S/C20H14ClFN2O2/c21-13-2-4-18-16(7-13)20(11-26-18)5-6-24(19(20)25)17-10-23-9-12-1-3-14(22)8-15(12)17/h1-4,7-10H,5-6,11H2/t20-/m1/s1

InChIKey:

XTXMEPGJZZXFBA-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc2cncc(N3CC[C]4(COc5ccc(Cl)cc45)C3=O)c2c1
OpenEye OEToolkits 2.0.7	c1cc2cncc(c2cc1F)N3CC[C@@]4(C3=O)COc5c4cc(cc5)Cl
OpenEye OEToolkits 2.0.7	c1cc2cncc(c2cc1F)N3CCC4(C3=O)COc5c4cc(cc5)Cl
CACTVS 3.385	Fc1ccc2cncc(N3CC[C@]4(COc5ccc(Cl)cc45)C3=O)c2c1
ACDLabs 12.01	Fc1cc2c(cc1)cncc2N1CCC2(COc3ccc(Cl)cc32)C1=O

Name:

(3S)-5-chloro-1'-(6-fluoroisoquinolin-4-yl)-2H-spiro[[1]benzofuran-3,3'-pyrrolidin]-2'-one

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).