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BioLiP

PDB CCD ID: E0A
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N2 O3 S
InChI: InChI=1S/C17H20N2O3S/c1-3-5-11-23(21,22)18-14-9-10-15-16-12(14)7-6-8-13(16)17(20)19(15)4-2/h6-10,18H,3-5,11H2,1-2H3
InChIKey: JUHZCNLGDKZRME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23
OpenEye OEToolkits 1.9.2CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2CC
ACDLabs 12.01CCCCS(Nc1c3c2c(cc1)N(C(c2ccc3)=O)CC)(=O)=O
Name:N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide
ChEMBL: CHEMBL3780901
ZINC: ZINC000263620624
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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