BioLiP

PDB

BioLiP

PDB CCD ID:

G0R

Number of entries in BioLiP:

Chemical formula:

C7 H16 N4 O

InChI:

InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)

InChIKey:

JMACEDIUUMWDIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCCCCNC(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\NCCCCNC(=O)C
CACTVS 3.385	CC(=O)NCCCCNC(N)=N

Name:

N-(4-carbamimidamidobutyl)ethanamide

ZINC:

ZINC000001529357

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).