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BioLiP

PDB CCD ID: OD9
Number of entries in BioLiP: 8
Chemical formula: C26 H23 N O8 S
InChI: InChI=1S/C26H23NO8S/c28-20-7-5-17(10-22(20)30)9-15-1-3-16(4-2-15)14-27-36(34,35)26-13-25(33)24(32)12-19(26)18-6-8-21(29)23(31)11-18/h1-8,10-13,27-33H,9,14H2
InChIKey: MJBOUCYGTWUCAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2)cc1O
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O
ACDLabs 12.01O=S(=O)(NCc1ccc(Cc2ccc(O)c(O)c2)cc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1
Name:(1M)-N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
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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