BioLiP

PDB

BioLiP

PDB CCD ID:

5HL

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O

InChI:

InChI=1S/C15H18N2O/c1-2-10-4-3-5-11-8-12(9-16-13-6-7-13)15(18)17-14(10)11/h3-5,8,13,16H,2,6-7,9H2,1H3,(H,17,18)

InChIKey:

NRYCDZCJUHABBD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCc1cccc2c1NC(=O)C(=C2)CNC3CC3
ACDLabs 12.01	c3cc2C=C(CNC1CC1)C(Nc2c(CC)c3)=O
CACTVS 3.385	CCc1cccc2C=C(CNC3CC3)C(=O)Nc12

Name:

3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one

ZINC:

ZINC000013566697

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).