BIRD-PRD_002284: PHQ-H3(Q5-K9) peptide modified at K9 with 2-furancarboyl group

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002284
• Status: Status: REF ONLY
• Name: PHQ-H3(Q5-K9) peptide modified at K9 with 2-furancarboyl group

BIRD information

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

Chemical information

Composition

Formula: C₃₇H₅₇N₁₁O₁₁ / Formula weight: 831.916

• Others: Type: peptide-like

History

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

Details

SMILES

• CACTVS 3.385: C[CH](O)[CH](NC(=O)[CH](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCC[NH2+]C(=O)c2occc2)C(N)=O
• OpenEye OEToolkits 2.0.6: CC(C(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCC[NH2+]C(=O)c1ccco1)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)OCc2ccccc2)O

SMILES CANONICAL

• CACTVS 3.385: C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH2+]C(=O)c2occc2)C(N)=O
• OpenEye OEToolkits 2.0.6: C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCC[NH2+]C(=O)c1ccco1)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)OCc2ccccc2)O

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: [(5~{S})-5-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-5-azanyl-5-oxidanylidene-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-azanyl-6-oxidanylidene-hexyl]-(furan-2-ylcarbonyl)azanium #

PDB entries

Showing all 2 items

PDB-5yyf:
Crystal structure of AF9 YEATS domain in complex with a peptide inhibitor "PHQ-H3(Q5-K9)" modified at K9 with 2-furancarboyl group

PDB-5yyf:
Crystal structure of AF9 YEATS domain in complex with a peptide inhibitor "PHQ-H3(Q5-K9)" modified at K9 with 2-furancarboyl group