BioLiP

PDB

BioLiP

PDB CCD ID:

JWT

Number of entries in BioLiP:

Chemical formula:

C18 H17 F N4 O4 S

InChI:

InChI=1S/C18H17FN4O4S/c1-22(28(26,27)14-9-7-13(19)8-10-14)15-16(20)23(18(25)21-17(15)24)11-12-5-3-2-4-6-12/h2-10H,11,20H2,1H3,(H,21,24,25)

InChIKey:

NBJLHGBRFRTIKT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccc(cc3)F
CACTVS 3.385	CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccc(F)cc3
ACDLabs 12.01	Fc1ccc(cc1)S(=O)(=O)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C

Name:

N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide

ZINC:

ZINC000095921414

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).