BioLiP

PDB

BioLiP

PDB CCD ID:

7H0

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl F3 N5 O2 S

InChI:

InChI=1S/C15H13ClF3N5O2S/c1-3-20-13(26)12-7(2)27-14-21-8(4-11(25)24(12)14)6-23-10(16)5-9(22-23)15(17,18)19/h4-5H,3,6H2,1-2H3,(H,20,26)

InChIKey:

MQDBLHZAPZLITE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cn3c(Cl)cc(n3)C(F)(F)F)NCC
OpenEye OEToolkits 2.0.6	CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cn3c(cc(n3)C(F)(F)F)Cl)C
CACTVS 3.385	CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cn3nc(cc3Cl)C(F)(F)F

Name:

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

ChEMBL:

CHEMBL3799694

ZINC:

ZINC000584905405

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).