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BioLiP

PDB CCD ID: 6TX
Number of entries in BioLiP: 2
Chemical formula: C14 H20 N3 O2 S
InChI: InChI=1S/C14H19N3O2S/c1-2-9-17(10-7-15)20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11H,2,7,9-10,15H2,1H3/p+1
InChIKey: KYMSHJLROPBLLU-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 2.0.5CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2
Name:2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
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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