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BioLiP

PDB CCD ID: 99U
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N2 O3 S
InChI: InChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3
InChIKey: HTONIJRZZRKKQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4
CACTVS 3.385CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4
Name:1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one
ChEMBL: CHEMBL4073350
ZINC: ZINC000000276133
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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