BioLiP

PDB

BioLiP

PDB CCD ID:

2B2

Number of entries in BioLiP:

Chemical formula:

C14 H13 F3 N2 O S

InChI:

InChI=1S/C14H13F3N2OS/c1-9-19-12(8-21-9)10-2-4-11(5-3-10)13(20)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)

InChIKey:

SVHPYKNJXNVSQN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
OpenEye OEToolkits 1.7.6	Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F
ACDLabs 12.01	FC(F)(F)CCNC(=O)c2ccc(c1nc(sc1)C)cc2

Name:

4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide

ChEMBL:

CHEMBL3286507

ZINC:

ZINC000098208121

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).