BioLiP

PDB

BioLiP

PDB CCD ID:

F5W

Number of entries in BioLiP:

Chemical formula:

C14 H21 N2

InChI:

InChI=1S/C14H20N2/c1-2-9-16-12-7-3-5-10(12)14(15)11-6-4-8-13(11)16/h15H,2-9H2,1H3/p+1

InChIKey:

AWNLVKPHFGNVQD-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC[n+]1c2c(c(c3c1CCC3)N)CCC2
CACTVS 3.385	CCC[n+]1c2CCCc2c(N)c3CCCc13

Name:

2-propyl-2-azoniatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-8-amine;
2-Propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine

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).