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- ChemComp-G81: ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: G81
NameName: ethyl (4R)-4-{[N-(tert-butoxycarbonyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

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Chemical information

Composition
Formula: C25H37N3O6 / Number of atoms: 71 / Formula weight: 475.578 / Formal charge: 0
Others

3zvb

Type: non-polymer / PDB classification: HETAIN / Three letter code: G81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZVB
History
Create componentJul 24, 2011
Modify descriptorSep 5, 2014
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

ACDLabs 12.01O=C(OC(C)(C)C)NC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccccc2
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C25H37N3O6/c1-5-33-21(29)12-11-19(16-18-13-14-26-22(18)30)27-23(31)20(15-17-9-7-6-8-10-17)28-24(32)34-25(2,3)4/h6-10,18-20H,5,11-16H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19+,20-/m0/s1

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InChIKey

InChI 1.03CUCJJUOQGSQGLL-ZCNNSNEGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (4R)-4-{[N-(tert-butoxycarbonyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
OpenEye OEToolkits 1.9.2ethyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate

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PDB entries

Showing all 3 items

PDB-3tit:
Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester SG81

PDB-3zvb:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 81

PDB-3zz7:
Crystal structure of 3C protease of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 81

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