BioLiP

PDB

BioLiP

PDB CCD ID:

F4N

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br N5 O4 S

InChI:

InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+

InChIKey:

QTHCAAFKVUWAFI-DJKKODMXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(N=Cc1cnc2ccc(Br)cn12)[S](=O)(=O)c3cc(ccc3C)[N+]([O-])=O
CACTVS 3.385	CN(/N=C/c1cnc2ccc(Br)cn12)[S](=O)(=O)c3cc(ccc3C)[N+]([O-])=O
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1S(=O)(=O)N(C)N=Cc2cnc3n2cc(cc3)Br)[N+](=O)[O-]
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1S(=O)(=O)N(C)/N=C/c2cnc3n2cc(cc3)Br)[N+](=O)[O-]

Name:

~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide

ChEMBL:

CHEMBL393525

DrugBank:

DB17047

ZINC:

ZINC000028652818

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).