BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZK

Number of entries in BioLiP:

Chemical formula:

C5 H11 N3 O

InChI:

InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)

InChIKey:

VCOFTLCIPLEZKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N=C(N)NCCCC=O
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\NCCCC=O
CACTVS 3.385	NC(=N)NCCCC=O
OpenEye OEToolkits 2.0.7	C(CC=O)CNC(=N)N

Name:

N-(4-oxobutyl)guanidine

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).