BioLiP

PDB

BioLiP

PDB CCD ID:

85W

Number of entries in BioLiP:

Chemical formula:

C14 H10 N2 O5

InChI:

InChI=1S/C14H10N2O5/c17-8-2-6-1-7(3-9(18)12(6)10(19)4-8)13-15-5-11(20)14(21)16-13/h1-5,17-20H,(H,15,16,21)

InChIKey:

ZRYLCHISGNOMOQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(O)c2c(O)cc(cc2c1)C3=NC=C(O)C(=O)N3
OpenEye OEToolkits 2.0.7	c1c2cc(cc(c2c(cc1C3=NC=C(C(=O)N3)O)O)O)O

Name:

5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1H-pyrimidin-6-one;
5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1~{H}-pyrimidin-6-one

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).