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- ChemComp-AYI: (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dicarbamoylet... -

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Basic information

EntryDatabase: PDB chemical components / ID: AYI
NameName: (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dicarbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-methylcarbamoylcyclopropyl}phenyl) ester

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (1r,2s,3r,1s',1s")phosphoric Acid Mono(4-{2-[1-(1,2-Dicarbamoylethylcarbamoyl)-3-Carbamoylpropylcarbamoyl]-3-Methylcarbamoylcyclopropyl}phenyl) Ester (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: C22H32N5O9P / Number of atoms: 69 / Formula weight: 541.491 / Formal charge: 0
Others

3imj

AY0

ILE

ASN

NH2

Type: peptide-like / PDB classification: HETAIN / Three letter code: AYI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IMJ / Subcomponent: AY0, ILE, ASN, NH2
History
Create componentSep 28, 2009
Other modificationOct 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)C(C)CC
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[CH](CC(N)=O)C(N)=O
OpenEye OEToolkits 1.7.0CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H]1[C@@H]([C@@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[C@@H](CC(N)=O)C(N)=O
OpenEye OEToolkits 1.7.0CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]1[C@H]([C@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C22H32N5O9P/c1-4-10(2)18(22(32)26-13(19(24)29)9-14(23)28)27-21(31)17-15(16(17)20(30)25-3)11-5-7-12(8-6-11)36-37(33,34)35/h5-8,10,13,15-18H,4,9H2,1-3H3,(H2,23,28)(H2,24,29)(H,25,30)(H,26,32)(H,27,31)(H2,33,34,35)/t10-,13-,15-,16+,17+,18-/m0/s1

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InChIKey

InChI 1.03TXAWBRUKEBJWOA-LWVFFRLXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-isoleucyl-L-aspartamide
OpenEye OEToolkits 1.7.0[4-[(1S,2R,3R)-2-[[(2S,3S)-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]carbamoyl]-3-(methylcarbamoyl)cyclopropyl]phenyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3imj:
Crystal Structure of the Grb2 SH2 Domain in Complex with a Cyclopropyl-constrained Ac-pTyr-Ile-Asn-NH2 Tripeptide Mimic

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