BioLiP

PDB

BioLiP

PDB CCD ID:

TX1

Number of entries in BioLiP:

Chemical formula:

C21 H13 Br2 Cl N2 O5

InChI:

InChI=1S/C21H13Br2ClN2O5/c22-13-9-12(11-25-20(27)15-6-2-4-8-18(15)26(29)30)19(16(23)10-13)31-21(28)14-5-1-3-7-17(14)24/h1-10H,11H2,(H,25,27)

InChIKey:

WKUUVOPOQKZMFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3Cl
ACDLabs 11.02	Brc2cc(Br)cc(c2OC(=O)c1ccccc1Cl)CNC(=O)c3ccccc3[N+]([O-])=O
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3Cl)Br)Br)[N+](=O)[O-]

Name:

2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate

ChEMBL:

CHEMBL1236450

ZINC:

ZINC000058649815

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).