BioLiP

PDB

BioLiP

PDB CCD ID:

AJI

Number of entries in BioLiP:

Chemical formula:

C19 H15 F N6 O S3

InChI:

InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)

InChIKey:

SJTQKYKXCYVFHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cn1cnnc1Sc2ccc(Sc3ccc(F)cc3)c(n2)C(=O)Nc4scc(C)n4
OpenEye OEToolkits 1.5.0	Cc1csc(n1)NC(=O)c2c(ccc(n2)Sc3nncn3C)Sc4ccc(cc4)F
ACDLabs 10.04	O=C(Nc1nc(cs1)C)c4nc(Sc2nncn2C)ccc4Sc3ccc(F)cc3

Name:

3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide;
3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carboxamide

ChEMBL:

CHEMBL551043

DrugBank:

DB07359

ZINC:

ZINC000038801660

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).