BioLiP

PDB

BioLiP

PDB CCD ID:

R7K

Number of entries in BioLiP:

Chemical formula:

C17 H13 F2 N3 O5

InChI:

InChI=1S/C17H13F2N3O5/c18-10-2-1-8(11(19)5-10)6-21-16(25)13-14(24)12-9(7-23)3-4-20-15(12)22(27)17(13)26/h1-5,23-24,27H,6-7H2,(H,21,25)

InChIKey:

YJOIFBSYIJCYQU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7	c1cc(c(cc1F)F)CNC(=O)C2=C(c3c(ccnc3N(C2=O)O)CO)O

Name:

~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-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).