BioLiP

PDB

BioLiP

PDB CCD ID:

XKL

Number of entries in BioLiP:

Chemical formula:

C18 H15 N3 O7

InChI:

InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)

InChIKey:

DAESMMVDEWYEKZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc3)[N+]([O-])=O
ACDLabs 12.01	O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NCC
OpenEye OEToolkits 1.9.2	CCNC(=O)c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O-])O)O

Name:

5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide

ChEMBL:

CHEMBL2443029

ZINC:

ZINC000095921246

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).