BioLiP

PDB

BioLiP

PDB CCD ID:

6XF

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4 O5

InChI:

InChI=1S/C21H22N4O5/c1-14(2)24(20(26)12-15-4-8-17(9-5-15)25(27)28)13-19-22-21(23-30-19)16-6-10-18(29-3)11-7-16/h4-11,14H,12-13H2,1-3H3

InChIKey:

QZJNXTJRNWXSBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3ccc(cc3)N(=O)=O
CACTVS 3.385	COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2

Name:

~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide

ZINC:

ZINC000009095259

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).