BioLiP

PDB

BioLiP

PDB CCD ID:

4TR

Number of entries in BioLiP:

Chemical formula:

C16 H13 Br N6 O3 S

InChI:

InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)

InChIKey:

GHDKYBCUDPSXGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br
ACDLabs 10.04	O=S(=O)(Oc1ccc(cc1Br)CN(n2cnnc2)c3ccc(C#N)cc3)N
OpenEye OEToolkits 1.5.0	c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3

Name:

2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE;
4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

ChEMBL:

CHEMBL108483

DrugBank:

DB04600

ZINC:

ZINC000003991718

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).