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BioLiP

PDB CCD ID: EJ6
Number of entries in BioLiP: 2
Chemical formula: C22 H24 Cl F N4 O5 S
InChI: InChI=1S/C22H24ClFN4O5S/c1-11-5-7-15(24)17(12(11)2)13(3)18(21-25-26-22(29)33-21)27-34(30,31)16-8-6-14(23)19-20(16)32-10-9-28(19)4/h5-8,13,18,27H,9-10H2,1-4H3,(H,26,29)/t13-,18+/m1/s1
InChIKey: OODUGOCGSLORQM-ACJLOTCBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C)[C@@H](C)[C@@H](C2=NNC(=O)O2)NS(=O)(=O)c3ccc(c4c3OCCN4C)Cl)F
CACTVS 3.385C[CH]([CH](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3=NNC(=O)O3)c4c(F)ccc(C)c4C
CACTVS 3.385C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3=NNC(=O)O3)c4c(F)ccc(C)c4C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C)C(C)C(C2=NNC(=O)O2)NS(=O)(=O)c3ccc(c4c3OCCN4C)Cl)F
Name:5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide
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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