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BioLiP

PDB CCD ID: A1H3W
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N2 O3 S
InChI: InChI=1S/C18H20N2O3S/c1-24(21,22)20-10-9-15-12-19-18-8-7-16(11-17(15)18)23-13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3
InChIKey: AYASNDYDEFBIMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)NCCc1c[nH]c2c1cc(cc2)OCc3ccccc3
CACTVS 3.385C[S](=O)(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
Name:~{N}-[2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethyl]methanesulfonamide
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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