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BioLiP

PDB CCD ID: 2M0
Number of entries in BioLiP: 0
Chemical formula: C8 H19 N O2 S
InChI: InChI=1S/C8H19NO2S/c1-7(2)6-8(9)4-5-12(3,10)11/h7-8H,4-6,9H2,1-3H3/t8-/m1/s1
InChIKey: ZAJGKRWXMSBBNR-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](N)CC[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(CCC(N)CC(C)C)C
OpenEye OEToolkits 1.7.6CC(C)CC(CCS(=O)(=O)C)N
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](CCS(=O)(=O)C)N
CACTVS 3.385CC(C)C[C@H](N)CC[S](C)(=O)=O
Name:(3S)-5-methyl-1-(methylsulfonyl)hexan-3-amine
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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