SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C16 H12 F N3 O S

InChI:

InChI=1S/C16H12FN3OS/c17-12-6-4-11(5-7-12)9-15(21)20-16-19-14(10-22-16)13-3-1-2-8-18-13/h1-8,10H,9H2,(H,19,20,21)

InChIKey:

MILLBOMBXCCZHF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)F
CACTVS 3.385	Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1

Name:

2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide

ChEMBL:

ZINC:

ZINC000012354579

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).