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- ChemComp-MGH: methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate -

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Basic information

EntryDatabase: PDB chemical components / ID: MGH
NameName: methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate
Synonyms: (S)-2-{2-[Carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3H-imidazol-4-yl)-propionic acid methyl ester

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Chemical information

Composition
Formula: C20H24N4O6 / Number of atoms: 54 / Formula weight: 416.428 / Formal charge: 0
Others

3r4j
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MGH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R4J
History
Create componentMar 24, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseAug 28, 2013
Modify synonymsJun 5, 2020
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(O)CN(C(=O)CCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2ncnc2
CACTVS 3.370COC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2
OpenEye OEToolkits 1.7.0COC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2
OpenEye OEToolkits 1.7.0COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2

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InChI

InChI 1.03InChI=1S/C20H24N4O6/c1-30-20(29)16(9-15-10-21-13-22-15)23-17(25)11-24(12-19(27)28)18(26)8-7-14-5-3-2-4-6-14/h2-6,10,13,16H,7-9,11-12H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t16-/m1/s1

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InChIKey

InChI 1.03FTBNIEVYMZAOPN-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate
OpenEye OEToolkits 1.7.02-[[2-[[(2R)-3-(1H-imidazol-4-yl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-(3-phenylpropanoyl)amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4gsf:
The structure analysis of cysteine free insulin degrading enzyme (ide) with (s)-2-{2-[carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3h-imidazol-4-yl)-propionic acid methyl ester

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