BioLiP

PDB

BioLiP

PDB CCD ID:

2D9

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl N4 O4 S

InChI:

InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)

InChIKey:

BDFJIEMVNDLSTB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3cn[nH]c3c4cc(c(cc4O)O)Cl
CACTVS 3.341	C[S](=O)(=O)c1ccc(CN2CCN(CC2)c3cn[nH]c3c4cc(Cl)c(O)cc4O)cc1
ACDLabs 10.04	Clc1cc(c(O)cc1O)c4nncc4N3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3

Name:

4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL

ChEMBL:

CHEMBL208239

DrugBank:

DB06957

ZINC:

ZINC000034209146

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).