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BioLiP

PDB CCD ID: HFV
Number of entries in BioLiP: 1
Chemical formula: C14 H19 F6 N3 O6 S
InChI: InChI=1S/C14H19F6N3O6S/c15-13(16,17)9(14(18,19)20)8(12(28)29)23-10(25)6(4-30)22-7(24)3-1-2-5(21)11(26)27/h5-6,8-9,30H,1-4,21H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t5-,6-,8-/m0/s1
InChIKey: IPFVQRRDLLEXCD-HAFWLYHUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](C(C(F)(F)F)C(F)(F)F)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CS)C(=O)N[C@@H](C(C(F)(F)F)C(F)(F)F)C(=O)O
CACTVS 3.341N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C(C(F)(F)F)C(F)(F)F)C(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)O)C(C(F)(F)F)C(F)(F)F)C(NC(=O)CCCC(C(=O)O)N)CS
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CC(=O)NC(CS)C(=O)NC(C(C(F)(F)F)C(F)(F)F)C(=O)O
Name:DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3',3'-HEXAFLUOROVALINE
ZINC: ZINC000016051840
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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