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BioLiP

PDB CCD ID: 6EM
Number of entries in BioLiP: 1
Chemical formula: C7 H17 N2 O
InChI: InChI=1S/C7H16N2O/c1-5-6(7(8)10)9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1
InChIKey: LPOFDMFKBRMZLU-LURJTMIESA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC[C@@H](C(=O)N)[N+](C)(C)C
CACTVS 3.385CC[C@@H](C(N)=O)[N+](C)(C)C
ACDLabs 12.01
OpenEye OEToolkits 2.0.4		CCC(C(=O)N)[N+](C)(C)C
CACTVS 3.385CC[CH](C(N)=O)[N+](C)(C)C
Name:(2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium
ZINC: ZINC000584904739
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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