BioLiP

PDB

BioLiP

PDB CCD ID:

7HS

Number of entries in BioLiP:

Chemical formula:

C14 H28 N6 O3

InChI:

InChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1

InChIKey:

VZSVGUHOHBMCOO-RYUDHWBXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	[H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)C
CACTVS 3.385	CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C=O
CACTVS 3.385	CC(=O)N[CH](CCCCN)C(=O)N[CH](CCCNC(N)=N)C=O
OpenEye OEToolkits 2.0.6	CC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C=O

Name:

(S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide

ChEMBL:

CHEMBL4542342

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).