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BioLiP

PDB CCD ID: LS3
Number of entries in BioLiP: 1
Chemical formula: C20 H15 N3 O4 S
InChI: InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-
InChIKey: FTQYGMLRLRXBPT-IDUWFGFVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C3Nc2ccc(c1ocnc1)cc2/C3=C/Nc4ccc5c(c4)CS(=O)(=O)C5
CACTVS 3.341O=C1Nc2ccc(cc2C1=CNc3ccc4C[S](=O)(=O)Cc4c3)c5ocnc5
CACTVS 3.341O=C\1Nc2ccc(cc2C\1=C/Nc3ccc4C[S](=O)(=O)Cc4c3)c5ocnc5
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3cnco3)C(=CNc4ccc5c(c4)CS(=O)(=O)C5)C(=O)N2
Name:3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE
ChEMBL: CHEMBL1234087
DrugBank: DB08124
ZINC: ZINC000008552693
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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