BioLiP

PDB

BioLiP

PDB CCD ID:

LP9

Number of entries in BioLiP:

Chemical formula:

C21 H23 N3 O6

InChI:

InChI=1S/C21H23N3O6/c1-4-23(5-2)13-7-9-14(10-8-13)30-15-11-16-18(25)17(21(27)29-6-3)20(26)24(28)19(16)22-12-15/h7-12,25,28H,4-6H2,1-3H3

InChIKey:

ZAOGVQGDYHKJCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCN(CC)c1ccc(cc1)Oc2cc3c(nc2)N(C(=O)C(=C3O)C(=O)OCC)O
CACTVS 3.352	CCOC(=O)C1=C(O)c2cc(Oc3ccc(cc3)N(CC)CC)cnc2N(O)C1=O

Name:

3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium

ZINC:

ZINC000103548763

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).