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- ChemComp-MGJ: N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: MGJ
NameName: N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide
Synonyms: [{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid

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Chemical information

Composition
Formula: C20H27N5O4 / Number of atoms: 56 / Formula weight: 401.459 / Formal charge: 0
Others

3rb1
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MGJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RB1
History
Create componentApr 19, 2011
Modify descriptorJun 4, 2011
Initial releaseAug 28, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / PubChem_TPharma / 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(CCCc1ccccc1)CC(=O)NC(C(=O)NC)Cc2ncnc2
CACTVS 3.370CNC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
OpenEye OEToolkits 1.7.2CNC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
OpenEye OEToolkits 1.7.2CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1

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InChIKey

InChI 1.03QEPAXTJXHXPFJN-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide
OpenEye OEToolkits 1.7.22-[[2-[[(2S)-3-(1H-imidazol-4-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(3-phenylpropyl)amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4gs8:
Structure analysis of cysteine free insulin degrading enzyme (ide) with compound bdm43079 [{[(s)-2-(1h-imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid

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