BioLiP

PDB

BioLiP

PDB CCD ID:

ZZ6

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl2 N4 O S

InChI:

InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)

InChIKey:

YPEOXUOUTBMBCX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1
ACDLabs 10.04	Clc3ccc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3
OpenEye OEToolkits 1.6.1	CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc3Cl)Cl

Name:

2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE

ChEMBL:

CHEMBL563168

DrugBank:

DB08789

ZINC:

ZINC000036966108

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).