BioLiP

PDB

BioLiP

PDB CCD ID:

HKX

Number of entries in BioLiP:

Chemical formula:

C18 H17 Br N4 O4 S

InChI:

InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)14-8-3-2-4-9-14)15-16(20)23(18(25)21-17(15)24)11-12-6-5-7-13(19)10-12/h2-10H,11,20H2,1H3,(H,21,24,25)

InChIKey:

PEHHUNVSTKGHKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=O)(=O)c3ccccc3
CACTVS 3.385	CN(C1=C(N)N(Cc2cccc(Br)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
ACDLabs 12.01	O=C1NC(=O)N(C(=C1N(C)S(=O)(c2ccccc2)=O)N)Cc3cc(ccc3)Br

Name:

N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide

ZINC:

ZINC000584905773

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).