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BioLiP

PDB CCD ID: TKL
Number of entries in BioLiP: 0
Chemical formula: C13 H25 N5 O2
InChI: InChI=1S/C13H25N5O2/c1-9(2)7-12(13(19)20)18-8-11(16-17-18)10(15)5-3-4-6-14/h8-10,12H,3-7,14-15H2,1-2H3,(H,19,20)/t10-,12-/m0/s1
InChIKey: WSJIJIRRZCOJIG-JQWIXIFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)O)n1cc(nn1)[C@H](CCCCN)N
CACTVS 3.385CC(C)C[CH](n1cc(nn1)[CH](N)CCCCN)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)O)n1cc(nn1)C(CCCCN)N
ACDLabs 12.01O=C(C(n1cc(nn1)C(CCCCN)N)CC(C)C)O
CACTVS 3.385CC(C)C[C@H](n1cc(nn1)[C@@H](N)CCCCN)C(O)=O
Name:(2S)-2-{4-[(1S)-1,5-diaminopentyl]-1H-1,2,3-triazol-1-yl}-4-methylpentanoic acid
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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