BioLiP

PDB

BioLiP

PDB CCD ID:

A1H55

Number of entries in BioLiP:

Chemical formula:

C24 H24 Cl2 N4 O5 S2

InChI:

InChI=1S/C24H24Cl2N4O5S2/c1-36(32,33)28-21-4-2-3-17(13-21)24(31)27-20-5-7-23(8-6-20)37(34,35)30-11-9-29(10-12-30)22-15-18(25)14-19(26)16-22/h2-8,13-16,28H,9-12H2,1H3,(H,27,31)

InChIKey:

MDKRLDWZVFMEJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl
CACTVS 3.385	C[S](=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4

Name:

~{N}-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-3-(methylsulfonylamino)benzamide

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).