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- ChemComp-FYQ: N~2~-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butano... -

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Basic information

EntryDatabase: PDB chemical components / ID: FYQ
NameName: N~2~-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-glutaminyl-L-aspartamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N~2~-{(2r)-4-(Methylamino)-4-Oxo-2-[4-(Phosphonooxy)benzyl]butanoyl}-L-Glutaminyl-L-Aspartamide (PubChem)
Annotation
  • Function: inhibitor of Growth factor receptor-bound protein 2 binding / Info source: PubMed: 19886660
External info
FamilyPHOSPHOTYROSYL TRIPEPTIDE GROWTH FACTOR RECEPTOR PEPTIDE MIMICS

SUCCINATE-DERIVED PHOSPHOTYROSINE FLEXIBLE AC-PY-Q-N-NH2 TRIPEPTIDE MIMIC / CYCLOPROPYL-CONSTRAINED AC-PTYR-ILE-ASN-NH2 TRIPEPTIDE MIMIC / CYCLOPROPYL-CONSTRAINED AC-PY-Q-N-NH2 TRIPEPTIDE MIMIC ...SUCCINATE-DERIVED PHOSPHOTYROSINE FLEXIBLE AC-PY-Q-N-NH2 TRIPEPTIDE MIMIC / CYCLOPROPYL-CONSTRAINED AC-PTYR-ILE-ASN-NH2 TRIPEPTIDE MIMIC / CYCLOPROPYL-CONSTRAINED AC-PY-Q-N-NH2 TRIPEPTIDE MIMIC / AC-PTYR-ILE-ASN-NH2 TRIPEPTIDE MIMIC / AC-PY-E-N-NH2 TRIPEPTIDE MIMIC

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Chemical information

Composition
Formula: C21H31N6O10P / Number of atoms: 69 / Formula weight: 558.479 / Formal charge: 0
Others

3imd

FY0

GLN

ASN

NH2

Type: peptide-like / PDB classification: HETAIN / Three letter code: FYQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IMD / Model coordinates details: not provided / Subcomponent: FY0, GLN, ASN, NH2
History
Create componentSep 28, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O
OpenEye OEToolkits 1.7.0CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.352CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
OpenEye OEToolkits 1.7.0CNC(=O)C[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C21H31N6O10P/c1-25-18(30)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)26-14(6-7-16(22)28)21(33)27-15(19(24)31)10-17(23)29/h2-5,12,14-15H,6-10H2,1H3,(H2,22,28)(H2,23,29)(H2,24,31)(H,25,30)(H,26,32)(H,27,33)(H2,34,35,36)/t12-,14+,15+/m1/s1

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InChIKey

InChI 1.03KWOJJSIJYPOAJI-SNPRPXQTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[4-[(2R)-2-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-1,5-dioxo-pentan-2-yl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3imd:
Crystal Structure of the Grb2 SH2 Domain in Complex with a Flexible Ac-pY-Q-N-NH2 Tripeptide Mimic

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