BioLiP

PDB

BioLiP

PDB CCD ID:

ZRG

Number of entries in BioLiP:

Chemical formula:

C11 H22 N6 O3

InChI:

InChI=1S/C11H22N6O3/c1-7(18)16-8(9(19)13-2)5-4-6-15-10(12)17-11(20)14-3/h8H,4-6H2,1-3H3,(H,13,19)(H,16,18)(H4,12,14,15,17,20)/t8-/m0/s1

InChIKey:

IHUKVJKKTBLTEE-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C(/NCCC[C@@H](C(=O)NC)NC(=O)C)\NC(=O)NC
OpenEye OEToolkits 1.7.0	CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)NC
ACDLabs 12.01	O=C(NC)C(NC(=O)C)CCCNC(=[N@H])NC(=O)NC
CACTVS 3.370	CNC(=O)NC(=N)NCCC[CH](NC(C)=O)C(=O)NC
CACTVS 3.370	CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)NC

Name:

(2S)-2-acetamido-N-methyl-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanamide

ZINC:

ZINC000024974824

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).