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BioLiP

PDB CCD ID: SAZ
Number of entries in BioLiP: 7
Chemical formula: C14 H26 N
InChI: InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1
InChIKey: GGPFTSMJRHEOJG-AWEZNQCLSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CCC(CC1)[NH+](C)CCC=C(C)C
ACDLabs 10.04C1=C(C)CCC([NH+](C)CC\C=C(/C)C)C1
OpenEye OEToolkits 1.5.0CC1=CC[C@@H](CC1)[N@@H+](C)CCC=C(C)C
CACTVS 3.341C[NH+](CCC=C(C)C)[CH]1CCC(=CC1)C
CACTVS 3.341C[NH+](CCC=C(C)C)[C@@H]1CCC(=CC1)C
Name:(1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM;
(4S)-7-AZABISABOLENE;
S-AZABISABOLENE
DrugBank: DB02099
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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