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BioLiP

PDB CCD ID: K54
Number of entries in BioLiP: 2
Chemical formula: C32 H33 F3 N4 O6 S2
InChI: InChI=1S/C32H33F3N4O6S2/c1-20(2)16-38(47(43,44)22-12-13-24-29(15-22)46-19-36-24)17-27(40)25(14-21-8-4-3-5-9-21)37-30(41)28-18-39(31(42)45-28)26-11-7-6-10-23(26)32(33,34)35/h3-13,15,19-20,25,27-28,40H,14,16-18H2,1-2H3,(H,37,41)/t25-,27+,28-/m0/s1
InChIKey: NMADTNHSJGJGDP-ITHJLQSDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccccc1N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3)C5
OpenEye OEToolkits 1.7.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)scn5
CACTVS 3.370CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4
OpenEye OEToolkits 1.7.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)scn5
CACTVS 3.370CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4
Name:(5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide;
(5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide
ChEMBL: CHEMBL1233804
ZINC: ZINC000058638738
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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