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BioLiP

PDB CCD ID: QDE
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N4 O4 S
InChI: InChI=1S/C18H24N4O4S/c1-21(2)12-13-5-6-17-16(9-13)22(7-8-26-17)14-10-15(20-27(4,23)24)18(25-3)19-11-14/h5-6,9-11,20H,7-8,12H2,1-4H3
InChIKey: SAHCNYAOSGATSF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS(=O)(=O)C
CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)N2CCOc3ccc(CN(C)C)cc23
Name:~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide
ChEMBL: CHEMBL4645570
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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