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BioLiP

PDB CCD ID: TFR
Number of entries in BioLiP: 4
Chemical formula: C11 H19 F3 N2 O4
InChI: InChI=1S/C11H19F3N2O4/c1-6(9(18)11(12,13)14)16-8(17)5-3-2-4-7(15)10(19)20/h6-7,9,18H,2-5,15H2,1H3,(H,16,17)(H,19,20)/t6-,7-,9+/m1/s1
InChIKey: GCYIIHHJPYOBBJ-BHNWBGBOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)C(O)C(NC(=O)CCCCC(C(=O)O)N)C
CACTVS 3.370C[CH](NC(=O)CCCC[CH](N)C(O)=O)[CH](O)C(F)(F)F
CACTVS 3.370C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[C@H](O)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C(C(F)(F)F)O)NC(=O)CCCCC(C(=O)O)N
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(F)(F)F)O)NC(=O)CCCC[C@H](C(=O)O)N
Name:(2R)-2-amino-7-oxo-7-{[(2R,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]amino}heptanoic acid
ZINC: ZINC000095920560
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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