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BioLiP

PDB CCD ID: 1SV
Number of entries in BioLiP: 4
Chemical formula: C13 H22 N
InChI: InChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/p+1/t11-,13+/m0/s1
InChIKey: IUOUFRPMLZKTGM-WCQYABFASA-O
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=C)[CH]1CC[C]2(C)CCC[NH+]=C2C1
CACTVS 3.370CC(=C)[C@H]1CC[C@@]2(C)CCC[NH+]=C2C1
OpenEye OEToolkits 1.7.6CC(=C)C1CCC2(CCC[NH+]=C2C1)C
OpenEye OEToolkits 1.7.6CC(=C)[C@H]1CC[C@]2(CCC[NH+]=C2C1)C
ACDLabs 12.01C21=[NH+]CCCC1(CCC(/C(=C)C)C2)C
Name:(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
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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