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BioLiP

PDB CCD ID: CFD
Number of entries in BioLiP: 0
Chemical formula: C8 H15 N O2
InChI: InChI=1S/C8H15NO2/c1-5(7(3)9)4-6(2)8(10)11/h4,6-7H,9H2,1-3H3,(H,10,11)/b5-4+/t6-,7-/m1/s1
InChIKey: LUYKEALMMZKHMP-XIMOZBJHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](N)/C(C)=C/[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](/C=C(\C)/[C@@H](C)N)C(=O)O
CACTVS 3.385C[CH](N)C(C)=C[CH](C)C(O)=O
ACDLabs 10.04O=CC(\C=C(/C)C(N)C)C
OpenEye OEToolkits 2.0.7CC(C=C(C)C(C)N)C(=O)O
Name:(2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal
ZINC: ZINC000058632636
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)(download the PDF file).
  • 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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