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BioLiP

PDB CCD ID: TUU
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N3 O2 S
InChI: InChI=1S/C14H17N3O2S/c18-20(19,17-8-3-6-15-7-9-17)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,15H,3,6-9H2
InChIKey: YLQVZQMUQBENIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2S(=O)(=O)N3CCCNCC3
Name:4-(1,4-diazepan-1-ylsulfonyl)isoquinoline
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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