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BioLiP

PDB CCD ID: E0B
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N3 O4 S
InChI: InChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3
InChIKey: DRBVUHJDRZINML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1C(CCN(C1)C(=O)C)CNS(=O)(c3ccc2N(C(c4c2c3ccc4)=O)CC)=O
OpenEye OEToolkits 1.9.2CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4CCN(CC4)C(=O)C
CACTVS 3.385CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NCC4CCN(CC4)C(C)=O
Name:N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
ChEMBL: CHEMBL3234253
ZINC: ZINC000169308100
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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