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BioLiP

PDB CCD ID: EB2
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N2 O3 S
InChI: InChI=1S/C20H24N2O3S/c1-2-22-17-12-13-18(15-10-7-11-16(19(15)17)20(22)23)26(24,25)21-14-8-5-3-4-6-9-14/h7,10-14,21H,2-6,8-9H2,1H3
InChIKey: TWESOBGJQLUFED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4CCCCCC4
OpenEye OEToolkits 1.9.2CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CCCCCC4
ACDLabs 12.01C1CCCCCC1NS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O
Name:N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
ChEMBL: CHEMBL3781752
ZINC: ZINC000263621072
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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