BioLiP

PDB

BioLiP

PDB CCD ID:

JF4

Number of entries in BioLiP:

Chemical formula:

C14 H26 N

InChI:

InChI=1S/C14H25N/c1-11(2)13-7-9-14(4)8-5-6-12(3)15(14)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14-/m1/s1

InChIKey:

YWWMOEVECQBYFY-HZSPNIEDSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1CCCC2([NH+]1CC(CC2)C(=C)C)C
OpenEye OEToolkits 1.7.6	C[C@@H]1CCC[C@]2([NH+]1C[C@H](CC2)C(=C)C)C
ACDLabs 12.01	C=C(/C2CCC1(CCCC(C)[NH+]1C2)C)C
CACTVS 3.370	C[C@@H]1CCC[C@]2(C)CC[C@@H](C[NH+]12)C(C)=C
CACTVS 3.370	C[CH]1CCC[C]2(C)CC[CH](C[NH+]12)C(C)=C

Name:

(3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium

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).