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BioLiP

PDB CCD ID: QDW
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N4 O4 S
InChI: InChI=1S/C18H22N4O4S/c1-21-6-8-27(23,24)20-15-10-14(11-19-18(15)25-2)22-5-7-26-17-4-3-13(12-21)9-16(17)22/h3-4,9-11,20H,5-8,12H2,1-2H3
InChIKey: GANNRSDWVBVNOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN2c4c3
OpenEye OEToolkits 2.0.7CN1CCS(=O)(=O)Nc2cc(cnc2OC)N3CCOc4c3cc(cc4)C1
Name:methoxymethyloxathiatetraazatetracyclodocosahexaenedione
ChEMBL: CHEMBL4638471
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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