BioLiP

PDB

BioLiP

PDB CCD ID:

O95

Number of entries in BioLiP:

Chemical formula:

C17 H17 F3 N4 O3 S

InChI:

InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1

InChIKey:

PDLYFURAMRBJFN-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c(cc2c(c1NO)sc(n2)C3=N[C@@H](CO3)C(=O)N4CCCC4)C(F)(F)F
OpenEye OEToolkits 1.9.2	Cc1c(cc2c(c1NO)sc(n2)C3=NC(CO3)C(=O)N4CCCC4)C(F)(F)F
CACTVS 3.385	Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[CH](CO3)C(=O)N4CCCC4
CACTVS 3.385	Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[C@@H](CO3)C(=O)N4CCCC4
ACDLabs 12.01	FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4

Name:

{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone

ZINC:

ZINC000263620879

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).