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BioLiP

PDB CCD ID: E8M
Number of entries in BioLiP: 1
Chemical formula: C17 H30 N4 O3
InChI: InChI=1S/C17H30N4O3/c1-21(2)12-15-18-17(24-20-15)14(11-16(22)19-23)10-6-9-13-7-4-3-5-8-13/h13-14,23H,3-12H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKey: ILYORWQDLYKJJF-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)Cc1noc(n1)[C@@H](CCCC2CCCCC2)CC(=O)NO
ACDLabs 12.01C(N(C)C)c1nc(on1)C(CCCC2CCCCC2)CC(NO)=O
OpenEye OEToolkits 2.0.6CN(C)Cc1nc(on1)[C@@H](CCCC2CCCCC2)CC(=O)NO
OpenEye OEToolkits 2.0.6CN(C)Cc1nc(on1)C(CCCC2CCCCC2)CC(=O)NO
CACTVS 3.385CN(C)Cc1noc(n1)[CH](CCCC2CCCCC2)CC(=O)NO
Name:(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide
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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