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BioLiP

PDB CCD ID: QFF
Number of entries in BioLiP: 2
Chemical formula: C24 H28 N4 O5 S
InChI: InChI=1S/C24H28N4O5S/c1-13(2)21(20-9-14(3)26-33-20)24(31)28-11-17(29)10-19(28)23(30)27-32-18-7-5-16(6-8-18)22-15(4)25-12-34-22/h5-9,12-13,17,19,21,29H,10-11H2,1-4H3,(H,27,30)/t17-,19+,21-/m1/s1
InChIKey: JHCAFLBHJQDQTN-SLYNCCJLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)c4
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NOc3ccc(cc3)c4c(ncs4)C)O
CACTVS 3.385CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)c4
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)NOc3ccc(cc3)c4c(ncs4)C)O
Name:(2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide
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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