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- ChemComp-V34: ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: V34
NameName: ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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Chemical information

Composition
Formula: C27H36N4O6 / Number of atoms: 73 / Formula weight: 512.598 / Formal charge: 0
Others

6xho

Type: non-polymer / PDB classification: HETAIN / Three letter code: V34 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XHO
History
Create componentJun 19, 2020
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01CCOC(=O)[C@H]=[C@H]C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c3cc2c(OC)cccc2n3
CACTVS 3.385CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)c2[nH]c3cccc(OC)c3c2
OpenEye OEToolkits 2.0.7CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2[nH]c3cccc(OC)c3c2
OpenEye OEToolkits 2.0.7CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC

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InChI

InChI 1.03InChI=1S/C27H36N4O6/c1-5-37-24(32)10-9-18(14-17-11-12-28-25(17)33)29-26(34)21(13-16(2)3)31-27(35)22-15-19-20(30-22)7-6-8-23(19)36-4/h6-10,15-18,21,30H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,31,35)/b10-9+/t17-,18+,21-/m0/s1

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InChIKey

InChI 1.03LBYBJSLPFZFADD-BNMFZAHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
OpenEye OEToolkits 2.0.7ethyl (4~{S})-4-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate

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PDB entries

Showing all 1 items

PDB-6xho:
Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

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