BioLiP

PDB

BioLiP

PDB CCD ID:

FM9

Number of entries in BioLiP:

Chemical formula:

C18 H18 F N5 O S

InChI:

InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)

InChIKey:

WIVGIKIKQHUFOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(cc3)F
ACDLabs 12.01	Fc1ccc(cc1)C(=O)N(c3nc(c2ncnc(NC(C)C)c2)cs3)C
CACTVS 3.385	CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(F)cc3

Name:

4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide

ChEMBL:

CHEMBL566581

ZINC:

ZINC000045245958

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).