BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTM

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl N3 O3 S

InChI:

InChI=1S/C15H14ClN3O3S/c16-11-6-12(23-9-11)8-18-5-3-13(20)19(15(18)22)7-10-2-1-4-17-14(10)21/h1-2,4,6,9H,3,5,7-8H2,(H,17,21)

InChIKey:

CFFQNGKRYYJCIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Clc1cc(CN2CCC(=O)N(CC3=CC=CNC3=O)C2=O)sc1
OpenEye OEToolkits 3.1.0.0	c1c(csc1CN2CCC(=O)N(C2=O)CC3=CC=CNC3=O)Cl
CACTVS 3.385	Clc1csc(CN2CCC(=O)N(CC3=CC=CNC3=O)C2=O)c1

Name:

1-[(4-chlorothiophen-2-yl)methyl]-3-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]-1,3-diazinane-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).