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BioLiP

PDB CCD ID: 5FP
Number of entries in BioLiP: 2
Chemical formula: C28 H45 F6 N5 O9
InChI: InChI=1S/C28H45F6N5O9/c1-11(2)8-17(42)36-20(12(3)4)25(47)37-21(13(5)6)26(48)39-22(27(29,30)31)15(40)9-18(43)35-14(7)24(46)38-23(28(32,33)34)16(41)10-19(44)45/h11-16,20-23,40-41H,8-10H2,1-7H3,(H,35,43)(H,36,42)(H,37,47)(H,38,46)(H,39,48)(H,44,45)/t14-,15-,16-,20-,21-,22+,23+/m0/s1
InChIKey: UDWBPCUKJLZZFA-AIBCRYBESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(CC(=O)NC(C)C(=O)NC(C(CC(=O)O)O)C(F)(F)F)O)C(F)(F)F
CACTVS 3.370CC(C)CC(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH]([CH](O)CC(=O)N[CH](C)C(=O)N[CH]([CH](O)CC(O)=O)C(F)(F)F)C(F)(F)F
ACDLabs 12.01O=C(NC(C(O)CC(=O)O)C(F)(F)F)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C
CACTVS 3.370CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)CC(O)=O)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N[C@H]([C@H](CC(=O)O)O)C(F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
Name:5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID
ZINC: ZINC000058633394
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)(download the PDF file).
  • 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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