BioLiP

PDB

BioLiP

PDB CCD ID:

4N6

Number of entries in BioLiP:

Chemical formula:

C8 H7 Cl N4 O4

InChI:

InChI=1S/C8H7ClN4O4/c9-4-3-5(10-1-2-14)8(13(15)16)7-6(4)11-17-12-7/h3,10,14H,1-2H2

InChIKey:

NNUHMROEIBTAEX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1c(c(c2c(c1Cl)non2)[N+](=O)[O-])NCCO
CACTVS 3.385	OCCNc1cc(Cl)c2nonc2c1[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c2c1nonc1c(cc2NCCO)Cl

Name:

2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol

ZINC:

ZINC000003882521

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).