BioLiP

PDB

BioLiP

PDB CCD ID:

H3C

Number of entries in BioLiP:

Chemical formula:

C18 H14 F N5 O S

InChI:

InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1

InChIKey:

VLLFGVHGKLDDLW-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@]1(C=CSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
CACTVS 3.385	C[C@]1(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
CACTVS 3.385	C[C]1(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 2.0.7	CC1(C=CSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

Name:

N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

ChEMBL:

CHEMBL3916243

DrugBank:

DB15307

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).