BioLiP

PDB

BioLiP

PDB CCD ID:

7X5

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N4 O4 S

InChI:

InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)

InChIKey:

QTFCKBFCXDAZIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C
OpenEye OEToolkits 1.5.0	CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
CACTVS 3.341	C[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1

Name:

N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

ChEMBL:

CHEMBL445162

DrugBank:

DB07253

ZINC:

ZINC000029043084

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).