BIRD-PRD_002222: peptide inhibitor

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002222
• Status: Status: REF ONLY
• Name: peptide inhibitor

BIRD information

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

Chemical information

Composition

Formula: C₃₈H₅₃BrN₇O₁₁P / Formula weight: 894.745

• Others: Type: peptide-like

History

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

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(NC(C(=O)NC(C(C)OP(=O)(O)O)C(=O)N)CO)=O)Cc2n(CCCCCCCCc1ccccc1)cnc2)CCNC(c3cc(c(OC)cc3)Br)=O
• CACTVS 3.385: COc1ccc(cc1Br)C(=O)NCCC(=O)N[CH](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(N)=O
• OpenEye OEToolkits 2.0.4: CC(C(C(=O)N)NC(=O)C(CO)NC(=O)C(Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(c(c3)Br)OC)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: COc1ccc(cc1Br)C(=O)NCCC(=O)N[C@@H](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(N)=O
• OpenEye OEToolkits 2.0.4: C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(c(c3)Br)OC)OP(=O)(O)O

SYSTEMATIC NAME

• ACDLabs 12.01: N-(3-bromo-4-methoxybenzene-1-carbonyl)-beta-alanyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide
• OpenEye OEToolkits 2.0.4: [(2~{R},3~{S})-4-azanyl-3-[[(2~{S})-2-[[(2~{S})-2-[3-[(3-bromanyl-4-methoxy-phenyl)carbonylamino]propanoylamino]-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-5dnj:
Mouse Polo-box domain and Peptide analog 702