BioLiP

PDB

BioLiP

PDB CCD ID:

352

Number of entries in BioLiP:

Chemical formula:

C15 H19 F N2 O2 S

InChI:

InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1

InChIKey:

HYVZYASDRIAOPU-BJOHPYRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@@H](c1ccc(cc1)F)NC2=NC(=O)[C@](S2)(C)C(C)(C)O
CACTVS 3.341	C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)c2ccc(F)cc2
CACTVS 3.341	C[CH](NC1=NC(=O)[C](C)(S1)C(C)(C)O)c2ccc(F)cc2
ACDLabs 10.04	O=C1N=C(SC1(C)C(O)(C)C)NC(c2ccc(F)cc2)C
OpenEye OEToolkits 1.5.0	CC(c1ccc(cc1)F)NC2=NC(=O)C(S2)(C)C(C)(C)O

Name:

(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one

ChEMBL:

CHEMBL455907

DrugBank:

DB07017

ZINC:

ZINC000039205342

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).