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BioLiP

PDB CCD ID: DZG
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N2 O7 S2
InChI: InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
InChIKey: HMGDKYUJSFVHIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
Name:1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
ChEMBL: CHEMBL1088762
DrugBank: DB07697
ZINC: ZINC000001380276
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).
  • 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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