BioLiP

PDB

BioLiP

PDB CCD ID:

A1AUV

Number of entries in BioLiP:

Chemical formula:

C21 H25 N5 O3 S

InChI:

InChI=1S/C21H25N5O3S/c1-13-18(20(27)26-21(22-13)23-19(24-26)16-7-8-16)25-30(28,29)17-11-9-15(10-12-17)14-5-3-2-4-6-14/h9-12,14,16,25,27H,2-8H2,1H3

InChIKey:

NVBBYGHRHGFNKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n2c(n1)nc(n2)C3CC3)O)NS(=O)(=O)c4ccc(cc4)C5CCCCC5
CACTVS 3.385	Cc1nc2nc(nn2c(O)c1N[S](=O)(=O)c3ccc(cc3)C4CCCCC4)C5CC5
ACDLabs 12.01	O=S(=O)(Nc1c(O)n2nc(nc2nc1C)C1CC1)c1ccc(cc1)C1CCCCC1

Name:

4-cyclohexyl-N-[(8R)-2-cyclopropyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzene-1-sulfonamide

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).