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BioLiP

PDB CCD ID: ZR5
Number of entries in BioLiP: 6
Chemical formula: C21 H19 N3 O4 S2
InChI: InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
InChIKey: OWHBVKBNNRYMIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1O)CNc2ccc(cc2)S(=O)(=O)Nc3nc4ccccc4s3
ACDLabs 12.01COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
CACTVS 3.385COc1cccc(CNc2ccc(cc2)[S](=O)(=O)Nc3sc4ccccc4n3)c1O
Name:N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide
ChEMBL: CHEMBL3113165
DrugBank: DB18307
ZINC: ZINC000103266485
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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