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- ChemComp-G74: ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: G74
NameName: ethyl (4R)-4-[(tert-butoxycarbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

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Chemical information

Composition
Formula: C16H28N2O5 / Number of atoms: 51 / Formula weight: 328.404 / Formal charge: 0
Others

3zv9

Type: non-polymer / PDB classification: HETAIN / Three letter code: G74 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZV9
History
Create componentJul 24, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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(OCC)CCC(NC(=O)OC(C)(C)C)CC1C(=O)NCC1
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CCOC(=O)CCC(CC1CCNC1=O)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)OC(C)(C)C
OpenEye OEToolkits 1.9.2CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C16H28N2O5/c1-5-22-13(19)7-6-12(10-11-8-9-17-14(11)20)18-15(21)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)(H,18,21)/t11-,12+/m0/s1

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InChIKey

InChI 1.03VOUMGEIBLJTQJX-NWDGAFQWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (4R)-4-[(tert-butoxycarbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
OpenEye OEToolkits 1.9.2ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate

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PDB entries

Showing all 2 items

PDB-3zv9:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 74

PDB-3zz5:
Crystal structure of 3C protease of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 74

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