BioLiP

PDB

BioLiP

PDB CCD ID:

M4Q

Number of entries in BioLiP:

Chemical formula:

C11 H13 N3 O2 S

InChI:

InChI=1S/C11H13N3O2S/c1-14(5-8-2-3-17-7-8)6-9-4-10(15)13-11(16)12-9/h2-3,7H,4-6H2,1H3,(H,13,15,16)

InChIKey:

MSXKBXFEBNYDJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(Cc1ccsc1)CC2=NC(=O)NC(=O)C2
CACTVS 3.385	CN(CC1=NC(=O)NC(=O)C1)Cc2cscc2

Name:

6-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione

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).