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BioLiP

PDB CCD ID: S6Q
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N2 O3 S
InChI: InChI=1S/C23H22N2O3S/c26-29(27,20-10-5-2-6-11-20)25-16-14-21-22(25)12-7-13-23(21)28-17-15-24-18-19-8-3-1-4-9-19/h1-14,16,24H,15,17-18H2
InChIKey: WWCIYLXNRVTMRO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4
CACTVS 3.385O=[S](=O)(n1ccc2c(OCCNCc3ccccc3)cccc12)c4ccccc4
Name:~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine
ChEMBL: CHEMBL368698
ZINC: ZINC000028132342
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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