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- ChemComp-I41: 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: I41
NameName: 2-[[2-[[(2S)-3-(3H-imidazol-4-yl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-(phenylmethyl)amino]ethanoic acid
Synonyms: COMPOUND 41367

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Chemical information

Composition
Formula: C18H22N4O5 / Number of atoms: 49 / Formula weight: 374.391 / Formal charge: 0
Others

2yb3
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I41 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YB3
History
Create componentFeb 28, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.352COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2
OpenEye OEToolkits 1.6.1COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(Cc2ccccc2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.352COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2
OpenEye OEToolkits 1.6.1COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](Cc2ccccc2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C18H22N4O5/c1-27-18(26)15(7-14-8-19-12-20-14)21-16(23)10-22(11-17(24)25)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t15-/m0/s1

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InChIKey

InChI 1.03VJXRDRMNYWCCEG-HNNXBMFYSA-N

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PDB entries

Showing all 2 items

PDB-2ypu:
human insulin degrading enzyme E111Q in complex with inhibitor compound 41367

PDB-4dtt:
Crystal structure of human insulin degrading enzyme (ide) in complex with compund 41367

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