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- ChemComp-CYV: ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SERYL]AMINO}... -

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Basic information

EntryDatabase: PDB chemical components / ID: CYV
NameName: ethyl (4R)-4-{[(2R,5S)-5-{[N-(tert-butoxycarbonyl)-L-seryl]amino}-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino}-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate

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Chemical information

Composition
Formula: C32H54N4O9 / Number of atoms: 99 / Formula weight: 638.793 / Formal charge: 0
Others

2qiq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CYV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QIQ
History
Create componentJul 18, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)C\C=C(/C)C)C(C)C)CO
CACTVS 3.341CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC=C(C)C)CC(=O)[CH](NC(=O)[CH](CO)NC(=O)OC(C)(C)C)C(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C32H54N4O9/c1-9-44-26(39)13-12-23(16-22-14-15-33-28(22)40)34-29(41)21(11-10-19(2)3)17-25(38)27(20(4)5)36-30(42)24(18-37)35-31(43)45-32(6,7)8/h10,20-24,27,37H,9,11-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)/t21-,22-,23-,24+,27+/m1/s1

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InChIKey

InChI 1.03CSVHTXSZRNRRSB-AHPXAKOISA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl (4R)-4-{[(2R,5S)-5-{[N-(tert-butoxycarbonyl)-L-seryl]amino}-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino}-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate
OpenEye OEToolkits 1.5.0ethyl (4R)-4-[[(2R,5S)-5-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methyl-2-(3-methylbut-2-enyl)-4-oxo-heptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate

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PDB entries

Showing all 1 items

PDB-2qiq:
Structure-based Design and Synthesis and Biological Evaluation of Peptidomimetic SARS-3CLpro Inhibitors

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