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BioLiP Library

PDB CCD ID: A1H00
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N O6 S
InChI: InChI=1S/C18H19NO6S/c1-11-7-12-8-13(5-6-15(12)19-11)25-26(20,21)14-9-16(22-2)18(24-4)17(10-14)23-3/h5-10,19H,1-4H3
InChIKey: VOTVHPZHTCCWTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2cc(ccc2[nH]1)OS(=O)(=O)c3cc(c(c(c3)OC)OC)OC
CACTVS 3.385COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2
Name:(2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
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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