BioLiP

PDB

BioLiP

PDB CCD ID:

E6I

Number of entries in BioLiP:

Chemical formula:

C7 H6 Br N O5

InChI:

InChI=1S/C7H6BrNO5/c1-2-13-7(10)5-3-4(8)6(14-5)9(11)12/h3H,2H2,1H3

InChIKey:

ISDYKCYQNXYVMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)c1cc(c(o1)[N+](=O)[O-])Br
CACTVS 3.385	CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O

Name:

ethyl 4-bromanyl-5-nitro-furan-2-carboxylate

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).