BioLiP

PDB

BioLiP

PDB CCD ID:

DT1

Number of entries in BioLiP:

Chemical formula:

C18 H22 N6 O3 S

InChI:

InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)

InChIKey:

NMAZGYDYIYLSLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)S(=O)(=O)N
CACTVS 3.341	N[S](=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc4ncnn24)cc1
ACDLabs 10.04	O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)OCC4CCCCC4

Name:

4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE

ChEMBL:

CHEMBL206109

DrugBank:

DB07685

ZINC:

ZINC000014948094

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).