BIRD-PRD_002304: N2-{[4-(carbamimidamidomethyl)phenyl]acetyl}-L-arginyl-L-arginyl-...

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002304
• Status: Status: REF ONLY
• Name: N2-{[4-(carbamimidamidomethyl)phenyl]acetyl}-L-arginyl-L-arginyl-N-[(4-carbamimidoylphenyl)methyl]-L-argininamide

BIRD information

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

Chemical information

Composition

Formula: C₃₆H₆₁N₁₈O₄ / Formula weight: 809.988

• Others: Type: peptide-like

History

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

Details

SMILES

• CACTVS 3.385: NC(=N)NCc1ccc(CC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N)cc1
• OpenEye OEToolkits 2.0.7: c1cc(ccc1CC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCc2ccc(cc2)C(=N)N)CNC(=N)N

SMILES CANONICAL

• CACTVS 3.385: NC(=N)NCc1ccc(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N)cc1
• OpenEye OEToolkits 2.0.7: c1cc(ccc1CC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCc2ccc(cc2)C(=N)N)CNC(=N)N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.7: [[[(4~{S})-4-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-2-[2-[4-(carbamimidamidomethyl)phenyl]ethanoylamino]pentanoyl]amino]pentanoyl]amino]-5-[(4-carbamimidoylphenyl)methylamino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium #

PDB entries

Showing all 1 items

PDB-5zob:
Crystal structure of Zika NS3 protease with 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide