BioLiP

PDB

BioLiP

PDB CCD ID:

N77

Number of entries in BioLiP:

Chemical formula:

C15 H11 F3 N4 O3 S

InChI:

InChI=1S/C15H11F3N4O3S/c16-15(17,18)9-4-10(21-24)12-11(5-9)22(25)14(26-12)13(23)20-7-8-2-1-3-19-6-8/h1-6,21,24H,7H2,(H,20,23)

InChIKey:

GENRUIYZXCGKPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cnc1)CNC(=O)c2[n+](c3cc(cc(c3s2)NO)C(F)(F)F)[O-]
CACTVS 3.385	ONc1cc(cc2c1sc(C(=O)NCc3cccnc3)[n+]2[O-])C(F)(F)F
ACDLabs 12.01	FC(F)(F)c3cc1c(sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO

Name:

7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide

ZINC:

ZINC000263620453

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).