BioLiP

PDB

BioLiP

PDB CCD ID:

A1H5P

Number of entries in BioLiP:

Chemical formula:

C25 H26 Cl2 N4 O5 S2

InChI:

InChI=1S/C25H26Cl2N4O5S2/c1-29(37(2,33)34)24-6-4-3-5-23(24)25(32)28-20-7-9-22(10-8-20)38(35,36)31-13-11-30(12-14-31)21-16-18(26)15-19(27)17-21/h3-10,15-17H,11-14H2,1-2H3,(H,28,32)

InChIKey:

TYKCMUORLPNJOQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl)S(=O)(=O)C
CACTVS 3.385	CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4)[S](C)(=O)=O

Name:

N-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]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).