BioLiP

PDB

BioLiP

PDB CCD ID:

TX3

Number of entries in BioLiP:

Chemical formula:

C22 H16 Br2 Cl N O3

InChI:

InChI=1S/C22H16Br2ClNO3/c1-13-6-2-3-7-16(13)22(28)29-20-14(10-15(23)11-18(20)24)12-26-21(27)17-8-4-5-9-19(17)25/h2-11H,12H2,1H3,(H,26,27)

InChIKey:

ZXLLGHNQLPHULK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3Cl
CACTVS 3.352	Cc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3Cl
ACDLabs 11.02	Brc2cc(Br)cc(c2OC(=O)c1ccccc1C)CNC(=O)c3ccccc3Cl

Name:

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

ZINC:

ZINC000002891742

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).