BioLiP

PDB

BioLiP

PDB CCD ID:

CK1

Number of entries in BioLiP:

Chemical formula:

C8 H5 Cl2 N3 S

InChI:

InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)

InChIKey:

PAPYICJQRHSQGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cnc(nc1c2cc(sc2Cl)Cl)N
ACDLabs 10.04	Clc2sc(Cl)cc2c1nc(ncc1)N
CACTVS 3.341	Nc1nccc(n1)c2cc(Cl)sc2Cl

Name:

4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE;
4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE

DrugBank:

DB03019

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).