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BioLiP

PDB CCD ID: 99O
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O4 S
InChI: InChI=1S/C18H20N2O4S/c1-2-20-15-8-9-16(13-6-3-7-14(17(13)15)18(20)22)25(23,24)19-10-4-5-12(21)11-19/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m0/s1
InChIKey: CRDLMFHMOZIJOB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC(C4)O
CACTVS 3.385CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@H](O)C4
CACTVS 3.385CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](O)C4
OpenEye OEToolkits 2.0.6CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H](C4)O
Name:1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
ChEMBL: CHEMBL4165206
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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