BioLiP

PDB

BioLiP

PDB CCD ID:

AEQ

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O3

InChI:

InChI=1S/C14H17NO3/c1-3-13(16)15-8-4-5-10-9-11(14(17)18-2)6-7-12(10)15/h6-7,9H,3-5,8H2,1-2H3

InChIKey:

BXTMIVXDDUNPOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCCc2c1ccc(c2)C(=O)OC
CACTVS 3.385	CCC(=O)N1CCCc2cc(ccc12)C(=O)OC

Name:

methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate

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).