BioLiP

PDB

BioLiP

PDB CCD ID:

CT7

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl N4 O2 S

InChI:

InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3

InChIKey:

LVNXHNRYPADEAD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C
OpenEye OEToolkits 1.5.0	CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl
CACTVS 3.341	C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1

Name:

(5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE

DrugBank:

DB02963

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).