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- ChemComp-GHZ: 2-methylpropyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S... -

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Basic information

EntryDatabase: PDB chemical components / ID: GHZ
NameName: 2-methylpropyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate

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Chemical information

Composition
Formula: C21H31N3O5 / Number of atoms: 60 / Formula weight: 405.488 / Formal charge: 0
Others

5c20

Type: non-polymer / PDB classification: HETAIN / Three letter code: GHZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C20
History
Create componentAug 15, 2012
Initial releaseJun 1, 2016
Modify descriptorAug 25, 2020
Modify formulaAug 25, 2020
Modify nameAug 25, 2020
External linksUniChem / ChemSpider / 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 3.385CC(C)COC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)COC(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO

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InChI

InChI 1.03InChI=1S/C21H31N3O5/c1-14(2)13-29-21(28)24-18(10-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1

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InChIKey

InChI 1.03OETPXUIOYJZSTO-BZSNNMDCSA-N

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PDB entries

Showing all 1 items

PDB-5c20:
Crystal structure of EV71 3C Proteinase in complex with Compound 2

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