BioLiP

PDB

BioLiP

PDB CCD ID:

XTQ

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O

InChI:

InChI=1S/C20H23N3O/c1-14(2)11-16(12-21)23-10-8-18-17(15-5-4-9-22-13-15)6-3-7-19(18)20(23)24/h3-10,13-14,16H,11-12,21H2,1-2H3

InChIKey:

WKFOGPZROGWINE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CC(CN)N1C=Cc2c(cccc2C1=O)c3cccnc3
CACTVS 3.385	CC(C)C[CH](CN)N1C=Cc2c(cccc2c3cccnc3)C1=O
OpenEye OEToolkits 2.0.7	CC(C)C[C@H](CN)N1C=Cc2c(cccc2C1=O)c3cccnc3
CACTVS 3.385	CC(C)C[C@H](CN)N1C=Cc2c(cccc2c3cccnc3)C1=O

Name:

2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-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).