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BioLiP

PDB CCD ID: QI0
Number of entries in BioLiP: 10
Chemical formula: C21 H20 F N3 O5 S
InChI: InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
InChIKey: VCGRFBXVSFAGGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(no1)c2ccc(cc2)F)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4
CACTVS 3.385Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4
Name:Basmisanil;
[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
ChEMBL: CHEMBL3681419
DrugBank: DB11877
ZINC: ZINC000145814743
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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