BioLiP

PDB

BioLiP

PDB CCD ID:

WEZ

Number of entries in BioLiP:

Chemical formula:

C8 H16 N4 O4

InChI:

InChI=1S/C8H16N4O4/c9-5(7(15)16)2-1-3-11-8(10)12-6(14)4-13/h4-6,14H,1-3,9H2,(H,15,16)(H3,10,11,12)/t5-,6-/m0/s1

InChIKey:

GLBYLKDSUBYMPM-WDSKDSINSA-N

SMILES:

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

Name:

N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]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).