BioLiP

PDB

BioLiP

PDB CCD ID:

1SS

Number of entries in BioLiP:

Chemical formula:

C14 H26 N

InChI:

InChI=1S/C14H25N/c1-11(2)12-6-8-14(3)7-5-9-15(4)13(14)10-12/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14+/m0/s1

InChIKey:

HQXXDILNZLFDML-BFHYXJOUSA-O

SMILES:

Software	SMILES
CACTVS 3.370	C[NH+]1CCC[C]2(C)CC[CH](C[CH]12)C(C)=C
OpenEye OEToolkits 1.7.6	CC(=C)[C@H]1CC[C@]2(CCC[NH+]([C@@H]2C1)C)C
OpenEye OEToolkits 1.7.6	CC(=C)C1CCC2(CCC[NH+](C2C1)C)C
CACTVS 3.370	C[NH+]1CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C
ACDLabs 12.01	C=C(\C1CCC2(C(C1)[NH+](C)CCC2)C)C

Name:

(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).