BioLiP

PDB

BioLiP

PDB CCD ID:

9NW

Number of entries in BioLiP:

Chemical formula:

C16 H21 Cl2 N5 O2 S

InChI:

InChI=1S/C16H21Cl2N5O2S/c17-11-6-7-13(18)16(8-11)26(24,25)20-10-15-14(21-23-22-15)9-19-12-4-2-1-3-5-12/h6-8,12,19-20H,1-5,9-10H2,(H,21,22,23)

InChIKey:

PCXZDLJIMDEVAZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3CCCCC3)Cl
CACTVS 3.385	Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3

Name:

2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide

ChEMBL:

CHEMBL4796446

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).