BioLiP

PDB

BioLiP

PDB CCD ID:

XY2

Number of entries in BioLiP:

Chemical formula:

C12 H15 N5 O4

InChI:

InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3

InChIKey:

YSVJZZZGPPWEIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]
ACDLabs 10.04	[O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C
CACTVS 3.341	CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O

Name:

N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE

DrugBank:

DB08751

ZINC:

ZINC000016051901

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).