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BioLiP

PDB CCD ID: 13Z
Number of entries in BioLiP: 4
Chemical formula: C17 H29 F N4 O4
InChI: InChI=1S/C17H29FN4O4/c1-16(2,3)15-21-20-14(26-15)13(25)11-6-10(18)8-22(11)12(24)7-19-17(4,5)9-23/h10-11,13,19,23,25H,6-9H2,1-5H3/t10-,11-,13+/m0/s1
InChIKey: PHTMASAWZAGGEK-GMXVVIOVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC1CC(N(C(=O)CNC(C)(C)CO)C1)C(O)c2nnc(o2)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)c1nnc(o1)[C@@H]([C@@H]2C[C@@H](CN2C(=O)CNC(C)(C)CO)F)O
CACTVS 3.341CC(C)(C)c1oc(nn1)[C@H](O)[C@@H]2C[C@H](F)CN2C(=O)CNC(C)(C)CO
OpenEye OEToolkits 1.5.0CC(C)(C)c1nnc(o1)C(C2CC(CN2C(=O)CNC(C)(C)CO)F)O
CACTVS 3.341CC(C)(C)c1oc(nn1)[CH](O)[CH]2C[CH](F)CN2C(=O)CNC(C)(C)CO
Name:2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol
ChEMBL: CHEMBL1229644
ZINC: ZINC000038965465
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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