BioLiP

PDB

BioLiP

PDB CCD ID:

IJI

Number of entries in BioLiP:

Chemical formula:

C11 H19 N5 O2

InChI:

InChI=1S/C11H19N5O2/c1-3-6-14-10(18)9(16-8(2)17)5-4-7-15-11(12)13/h3,6,9H,1,4-5,7H2,2H3,(H,16,17)(H4,12,13,15)/b14-6-/t9-/m0/s1

InChIKey:

SPVSLQNYRIRMJN-VYJZUSIPSA-N

SMILES:

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

Name:

(2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide

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).