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BioLiP

PDB CCD ID: I58
Number of entries in BioLiP: 2
Chemical formula: C8 H16 F N3 O2
InChI: InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1
InChIKey: LTCJJIZTKXNFGK-RQJHMYQMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0[H]N=C(C)NCCC(CC(C(=O)O)N)F
ACDLabs 10.04FC(CCNC(=[N@H])C)CC(N)C(=O)O
CACTVS 3.341CC(=N)NCC[CH](F)C[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/C)\NCC[C@H](C[C@@H](C(=O)O)N)F
Name:4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE
ZINC: ZINC000005830821
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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