BioLiP

PDB

BioLiP

PDB CCD ID:

A1COF

Number of entries in BioLiP:

Chemical formula:

C17 H14 F2 N4 O4

InChI:

InChI=1S/C17H14F2N4O4/c18-10-2-1-8(11(19)5-10)6-22-16(25)13-14(20)12-9(7-24)3-4-21-15(12)23(27)17(13)26/h1-5,24,27H,6-7,20H2,(H,22,25)

InChIKey:

GAJNOXPBHJNHIV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nccc(CO)c13
ACDLabs 14.52	Fc1ccc(CNC(=O)C2=C(N)c3c(nccc3CO)N(O)C2=O)c(F)c1
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1F)F)CNC(=O)C2=C(c3c(ccnc3N(C2=O)O)CO)N

Name:

4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide

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).