BioLiP

PDB

BioLiP

PDB CCD ID:

VXE

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O4

InChI:

InChI=1S/C21H20N2O4/c1-2-13-7-9-14(10-8-13)20(25)23-18(21(26)27)11-15-12-19(24)22-17-6-4-3-5-16(15)17/h3-10,12,18H,2,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m0/s1

InChIKey:

MOLLEYXWWDYLEA-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)C(=O)NC(CC2=CC(=O)Nc3c2cccc3)C(=O)O
ACDLabs 12.01	CCc1ccc(cc1)C(=O)NC(CC1=CC(=O)Nc2ccccc21)C(=O)O
CACTVS 3.385	CCc1ccc(cc1)C(=O)N[CH](CC2=CC(=O)Nc3ccccc23)C(O)=O
CACTVS 3.385	CCc1ccc(cc1)C(=O)N[C@@H](CC2=CC(=O)Nc3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)C(=O)N[C@@H](CC2=CC(=O)Nc3c2cccc3)C(=O)O

Name:

N-(4-ethylbenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine

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).