BioLiP

PDB

BioLiP

PDB CCD ID:

6I9

Number of entries in BioLiP:

Chemical formula:

C23 H25 N3 O

InChI:

InChI=1S/C23H25N3O/c1-15(2)23(27)24-18-9-10-20-19(13-18)22(26-11-4-12-26)14-21(25-20)17-7-5-16(3)6-8-17/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,27)

InChIKey:

AFBJKYFELZJATR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)C(=O)Nc1cc2c(nc(cc2N2CCC2)c2ccc(C)cc2)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)c2cc(c3cc(ccc3n2)NC(=O)C(C)C)N4CCC4
CACTVS 3.385	CC(C)C(=O)Nc1ccc2nc(cc(N3CCC3)c2c1)c4ccc(C)cc4

Name:

N-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide

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).