BioLiP

PDB

BioLiP

PDB CCD ID:

ND5

Number of entries in BioLiP:

Chemical formula:

C10 H9 Br2 N O4

InChI:

InChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+

InChIKey:

VPPGEQCITQLSNE-WLRTZDKTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCON=Cc1cc(Br)cc(Br)c1O
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1C=NOCCC(=O)O)O)Br)Br
CACTVS 3.385	OC(=O)CCO\N=C\c1cc(Br)cc(Br)c1O
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1/C=N/OCCC(=O)O)O)Br)Br

Name:

3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid

ChEMBL:

CHEMBL4795232

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).