BioLiP

PDB

BioLiP

PDB CCD ID:

DWW

Number of entries in BioLiP:

Chemical formula:

C21 H20 B Cl2 N3 O3 S

InChI:

InChI=1S/C21H20BCl2N3O3S/c23-17-6-5-14(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-15-3-1-2-4-16(15)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-

InChIKey:

GILNVXHIMLZKLO-UNOMPAQXSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OB(O)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4
ACDLabs 12.01	Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N4CCN(Cc3ccccc3B(O)O)CC4
OpenEye OEToolkits 1.7.6	B(c1ccccc1CN2CCN(CC2)C3=NC(=O)/C(=C/c4ccc(c(c4)Cl)Cl)/S3)(O)O
OpenEye OEToolkits 1.7.6	B(c1ccccc1CN2CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)Cl)Cl)S3)(O)O
CACTVS 3.370	OB(O)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(S3)=Cc4ccc(Cl)c(Cl)c4

Name:

[2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid

ChEMBL:

CHEMBL3648275

ZINC:

ZINC000169920293

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).