BIRD-PRD_000780: PL-49

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000780
• Status: Status: REF ONLY
• Name: PL-49

BIRD information

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

Annotation

• Function: inhibitor of polo-box domain binding / Info source: PubMed: 23498919

Family

LHSpTM based peptide inhibitors

PL-49 / PL-42

Chemical information

Composition

Formula: C₃₆H₆₃N₉O₁₁PS / Formula weight: 860.978

• Others: Type: peptide-like

History

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

Details

SMILES

• ACDLabs 12.01: O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(CC1CCCCC1)CCC2)CC(C)C)Cc3[nH+]cnc3)CO)C(OP(=O)(O)O)C)CCSC
• CACTVS 3.370: CSCC[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](CC(C)C)NC(=O)[CH]2CCCN2CC3CCCCC3)[CH](C)O[P](O)(O)=O)C(N)=O
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(CCSC)C(=O)N)NC(=O)C2CCCN2CC3CCCCC3

SMILES CANONICAL

• CACTVS 3.370: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2CC3CCCCC3)[C@@H](C)O[P](O)(O)=O)C(N)=O
• OpenEye OEToolkits 1.7.6: C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2CC3CCCCC3)OP(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C36H62N9O11PS/c1-21(2)15-26(42-35(51)29-11-8-13-45(29)18-23-9-6-5-7-10-23)32(48)41-27(16-24-17-38-20-39-24)33(49)43-28(19-46)34(50)44-30(22(3)56-57(53,54)55)36(52)40-25(31(37)47)12-14-58-4/h17,20-23,25-30,46H,5-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,52)(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H2,53,54,55)/p+1

InChIKey

• InChI 1.03: HDOBKUKOTLLXMR-UHFFFAOYSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: 1-(cyclohexylmethyl)-L-prolyl-L-leucyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-O-phosphono-L-threonyl-L-methioninamide
• OpenEye OEToolkits 1.7.6: [(2R,3S)-4-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-4hab:
Crystal structure of Plk1 Polo-box domain in complex with PL-49