BioLiP

PDB

BioLiP

PDB CCD ID:

5KK

Number of entries in BioLiP:

Chemical formula:

C12 H30 N8

InChI:

InChI=1S/C12H30N8/c1-2-14-8-20-11-17-5-3-15-9-19(7-13-1)10-16-4-6-18-12-20/h13-18H,1-12H2

InChIKey:

UUGRFRITTVBJHJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.9.2	C1CNCN2CNCCNCN(CN1)CNCCNC2
ACDLabs 12.01	C1N2CNCCNCN(CNCCN1)CNCCNC2

Name:

1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane

ZINC:

ZINC000019324948

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).