BioLiP

PDB

BioLiP

PDB CCD ID:

SJ2

Number of entries in BioLiP:

Chemical formula:

C9 H20 N4 O2

InChI:

InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1

InChIKey:

FVJAWAIBRGBBJT-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN([CH](CO)CCCNC(N)=N)C(C)=O
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\NCCC[C@@H](CO)N(C)C(=O)C
OpenEye OEToolkits 2.0.7	CC(=O)N(C)C(CCCNC(=N)N)CO
CACTVS 3.385	CN([C@H](CO)CCCNC(N)=N)C(C)=O

Name:

~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide

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).