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BioLiP

PDB CCD ID: 2D9
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3cn[nH]c3c4cc(c(cc4O)O)Cl
CACTVS 3.341C[S](=O)(=O)c1ccc(CN2CCN(CC2)c3cn[nH]c3c4cc(Cl)c(O)cc4O)cc1
ACDLabs 10.04Clc1cc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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