BioLiP

PDB

BioLiP

PDB CCD ID:

OPN

Number of entries in BioLiP:

Chemical formula:

C14 H17 N4 O4

InChI:

InChI=1S/C14H16N4O4/c15-3-5-18(8-12(20)21)11(19)7-10-6-9-2-1-4-16-13(9)17-14(10)22/h1-2,4,6H,3,5,7-8,15H2,(H,20,21)(H,16,17,22)/p+1

InChIKey:

GHLDQLGYESXNRF-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.341	[NH3+]CCN(CC(O)=O)C(=O)CC1=Cc2cccnc2NC1=O
OpenEye OEToolkits 1.5.0	c1cc2c(nc1)NC(=O)C(=C2)CC(=O)N(CC[NH3+])CC(=O)O
ACDLabs 10.04	O=C(O)CN(C(=O)CC2=Cc1c(nccc1)NC2=O)CC[NH3+]

Name:

{(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACETYL]-AMINO}-ACETIC ACID

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).