BioLiP

PDB

BioLiP

PDB CCD ID:

9NX

Number of entries in BioLiP:

Chemical formula:

C17 H15 Br N4 O2 S

InChI:

InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+

InChIKey:

DARDDBZKGVEVKB-VXLYETTFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc(c(cc1O)Br)/C=N/n2c(nnc2SC)c3ccccc3
CACTVS 3.385	COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc1O
OpenEye OEToolkits 2.0.6	COc1cc(c(cc1O)Br)C=Nn2c(nnc2SC)c3ccccc3
CACTVS 3.385	COc1cc(/C=N/n2c(SC)nnc2c3ccccc3)c(Br)cc1O

Name:

5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

ChEMBL:

CHEMBL4847656

ZINC:

ZINC000001120563

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).