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BioLiP

PDB CCD ID: SKF
Number of entries in BioLiP: 2
Chemical formula: C9 H12 N2 O2 S
InChI: InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
InChIKey: UGLLZXSYRBMNOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc2c(c1)CNCC2)N
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N)CNCC2
CACTVS 3.341N[S](=O)(=O)c1ccc2CCNCc2c1
Name:1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE
ChEMBL: CHEMBL26717
DrugBank: DB03468
ZINC: ZINC000020397736
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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