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BioLiP

PDB CCD ID: 0Z4
Number of entries in BioLiP: 1
Chemical formula: C23 H36 F3 N4 O3
InChI: InChI=1S/C23H35F3N4O3/c1-14(2)13-19(21(32)28-17-10-8-16(9-11-17)15(3)4)29-20(31)18(7-5-6-12-27)30-22(33)23(24,25)26/h8-11,14-15,18-19H,5-7,12-13,27H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/p+1/t18-,19-/m0/s1
InChIKey: OSCPPTDAQZTYFO-OALUTQOASA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(C)C
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)Nc1ccc(cc1)C(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F
ACDLabs 10.04O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CC(C)C
Name:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide
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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