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BioLiP

PDB CCD ID: KL6
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N3 O4 S2
InChI: InChI=1S/C12H19N3O4S2/c1-20(16,17)14-6-8-15-7-2-3-10-4-5-11(9-12(10)15)21(13,18)19/h4-5,9,14H,2-3,6-8H2,1H3,(H2,13,18,19)
InChIKey: QNNCYWWAACHETJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)NCCN1CCCc2c1cc(cc2)S(=O)(=O)N
CACTVS 3.385C[S](=O)(=O)NCCN1CCCc2ccc(cc12)[S](N)(=O)=O
ACDLabs 12.01NS(=O)(=O)c1ccc2CCCN(CCNS(C)(=O)=O)c2c1
Name:1-{2-[(methanesulfonyl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-7-sulfonamide
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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