BIRD-PRD_002298: N2-[4-(carbamimidamidomethyl)phenyl]acetyl-D-lysyl-L-lysyl-D-arginine

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002298
• Status: Status: REF ONLY
• Name: N2-[4-(carbamimidamidomethyl)phenyl]acetyl-D-lysyl-L-lysyl-D-arginine

BIRD information

• Type: Peptide-like / Enzyme inhibitor
• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₂₈H₅₁N₁₁O₅ / Formula weight: 621.775

• Others: Type: peptide-like

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: NCCCC[CH](NC(=O)Cc1ccc(CNC(N)=N)cc1)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O
• OpenEye OEToolkits 2.0.7: c1cc(ccc1CC(=O)NC(CCCCN)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)CNC(=N)N

SMILES CANONICAL

• CACTVS 3.385: NCCCC[C@@H](NC(=O)Cc1ccc(CNC(N)=N)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O
• OpenEye OEToolkits 2.0.7: [H]/N=C(\N)/NCc1ccc(cc1)CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.7: [[[(4~{R})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{R})-6-azanyl-2-[2-[4-(carbamimidamidomethyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium #

PDB entries

Showing all 1 items

PDB-5zms:
Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H