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- ChemComp-MGK: methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate -

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Basic information

EntryDatabase: PDB chemical components / ID: MGK
NameName: methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate
Synonyms: ((S)-2-{2-[Carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1H-imidazol-4-yl)-propionic acid methyl ester

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Chemical information

Composition
Formula: C20H26N4O5 / Number of atoms: 55 / Formula weight: 402.444 / Formal charge: 0
Others

3rcx
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MGK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RCX
History
Create componentApr 19, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseApr 3, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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(CCCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2
CACTVS 3.370COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
OpenEye OEToolkits 1.7.2COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCCc2ccccc2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
OpenEye OEToolkits 1.7.2COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C20H26N4O5/c1-29-20(28)17(10-16-11-21-14-22-16)23-18(25)12-24(13-19(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t17-/m0/s1

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InChIKey

InChI 1.03OLFNGPVNZBLJOR-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate
OpenEye OEToolkits 1.7.22-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-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-4dwk:
Structure of cystein free insulin degrading enzyme with compound bdm41671 ((s)-2-{2-[carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1h-imidazol-4-yl)-propionic acid methyl ester)

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