BioLiP

PDB

BioLiP

PDB CCD ID:

AG3

Number of entries in BioLiP:

Chemical formula:

C8 H21 N5

InChI:

InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)

InChIKey:

XYCUJKFFVBCJEF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[N@H]=C(N)NCCCCNCCCN
OpenEye OEToolkits 1.5.0	[H]N=C(N)NCCCCNCCCN
CACTVS 3.341	NCCCNCCCCNC(N)=N
OpenEye OEToolkits 1.5.0	[H]/N=C(/N)\NCCCCNCCCN

Name:

1-{4-[(3-aminopropyl)amino]butyl}guanidine;
N1-aminopropylagmatine

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).