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- ChemComp-G75: ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-5-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: G75
NameName: ethyl (4R)-4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

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Chemical information

Composition
Formula: C28H35N3O6 / Number of atoms: 72 / Formula weight: 509.594 / Formal charge: 0
Others

3zva

Type: non-polymer / PDB classification: HETAIN / Three letter code: G75 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZVA
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(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3

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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)OCc3ccccc3
OpenEye OEToolkits 1.9.2CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C28H35N3O6/c1-2-36-25(32)14-13-23(18-22-15-16-29-26(22)33)30-27(34)24(17-20-9-5-3-6-10-20)31-28(35)37-19-21-11-7-4-8-12-21/h3-12,22-24H,2,13-19H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t22-,23+,24-/m0/s1

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InChIKey

InChI 1.03PIZHLOUXQJUQHF-VXNXHJTFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-3szn:
Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester SG75

PDB-3zva:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 75

PDB-3zz6:
Crystal structure of 3C protease of coxsackievirus B3 complexed with Michael receptor inhibitor 75

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