BIRD-PRD_002126: C6H5(CH2)8-derivatized peptide inhibitor

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002126
• Status: Status: REF ONLY
• Name: C6H5(CH2)8-derivatized peptide inhibitor

BIRD information

• Type: Polypeptide / Enzyme inhibitor
• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₃₈H₅₄N₇O₁₀P / Formula weight: 799.85

• Others: Type: peptide-like

History

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

Details

SMILES

• ACDLabs 12.01: O=P(O)(O)OC(C)C(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)CCCNC(=O)c1ccccc1)Cc2cncn2CCCCCCCCc3ccccc3)CO
• CACTVS 3.385: C[CH](O[P](O)(O)=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCCNC(=O)c3ccccc3)C(N)=O
• OpenEye OEToolkits 1.9.2: CC(C(C(=O)N)NC(=O)C(CO)NC(=O)C(Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCCNC(=O)c3ccccc3)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@H](O[P](O)(O)=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCCNC(=O)c3ccccc3)C(N)=O
• OpenEye OEToolkits 1.9.2: C[C@@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCCNC(=O)c3ccccc3)OP(=O)(O)O

SYSTEMATIC NAME

• ACDLabs 12.01: N-[4-(benzoylamino)butanoyl]-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-allothreoninamide
• OpenEye OEToolkits 1.9.2: [(2S,3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-(4-benzamidobutanoylamino)-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-4whl:
A New Class of Peptidomimetics Targeting the Polo-box Domain of Polo-like kinase 1