BioLiP

PDB

BioLiP

PDB CCD ID:

67J

Number of entries in BioLiP:

Chemical formula:

C18 H15 F4 N3 O2 S

InChI:

InChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8H,3,7H2,1-2H3,(H,23,27)

InChIKey:

ZBZNBRLJRWPWRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F
OpenEye OEToolkits 2.0.4	CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F)C
ACDLabs 12.01	C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cc3cccc(c3F)C(F)(F)F)NCC

Name:

N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

ChEMBL:

CHEMBL3797818

ZINC:

ZINC000584904989

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).