BIRD-PRD_002139: 6-mer peptide BTN-PE5-NLB-OMT-OIC-AXY

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002139
• Status: Status: REF ONLY
• Name: 6-mer peptide BTN-PE5-NLB-OMT-OIC-AXY

BIRD information

• Type: Peptide-like / Inhibitor
• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₅₁H₈₀N₇O₁₆PS₂ / Formula weight: 1142.322

• Others: Type: peptide-like

History

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

Details

SMILES

• CACTVS 3.385: CC[CH](N=[C](=O)[CH]1C[CH]2CCCC[CH]2[N]1=[C](=O)[CH](CC[S](C)(=O)=O)N=[C](=O)[CH](CCCCOCc3ccccc3)N=[C](=O)CCOCCOCCOCCOCCN=[C](=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[P](O)(O)=O
• OpenEye OEToolkits 1.9.2: CCC(N=C(=O)C1CC2CCCCC2[N]1=C(=O)C(CCS(=O)(=O)C)N=C(=O)C(CCCCOCc3ccccc3)N=C(=O)CCOCCOCCOCCOCCN=C(=O)CCCCC4C5C(CS4)NC(=O)N5)P(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: CC[C@H](N=[C](=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N]1=[C](=O)[C@H](CC[S](C)(=O)=O)N=[C](=O)[C@H](CCCCOCc3ccccc3)N=[C](=O)CCOCCOCCOCCOCCN=[C](=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[P](O)(O)=O
• OpenEye OEToolkits 1.9.2: CC[C@H](N=C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N]1=C(=O)[C@H](CCS(=O)(=O)C)N=C(=O)[C@H](CCCCOCc3ccccc3)N=C(=O)CCOCCOCCOCCOCCN=C(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)P(=O)(O)O

SYSTEMATIC NAME

• OpenEye OEToolkits 1.9.2: [(1R)-1-[[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[[3-[2-[2-[2-[2-[[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxidanylidene-pentylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxidanylidene-propylidene]amino]-1-oxidanylidene-6-phenylmethoxy-hexylidene]amino]-4-methylsulfonyl-1-oxidanylidene-butylidene]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-oxidanylidene-methylidene]amino]propyl]phosphonic acid #

PDB entries

Showing all 1 items

PDB-4wvp:
Crystal structure of an activity-based probe HNE complex