BioLiP

PDB

BioLiP

PDB CCD ID:

RO8

Number of entries in BioLiP:

Chemical formula:

C10 H7 Br Cl N3 O3 S2

InChI:

InChI=1S/C10H7BrClN3O3S2/c11-8-5-13-10(19-8)14-9(16)15-20(17,18)7-3-1-2-6(12)4-7/h1-5H,(H2,13,14,15,16)

InChIKey:

VRHXEPNJEQXSSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Clc1cccc(c1)[S](=O)(=O)NC(=O)N=C2NC=C(Br)S2
OpenEye OEToolkits 1.6.1	c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)N=C2NC=C(S2)Br
OpenEye OEToolkits 1.6.1	c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)/N=C\2/NC=C(S2)Br
ACDLabs 12.01	BrC=2S/C(=N\C(=O)NS(=O)(=O)c1cccc(Cl)c1)NC=2

Name:

N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide;
RO5062408

ChEMBL:

CHEMBL595149

ZINC:

ZINC000045348530

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).