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- ChemComp-EJF: N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: EJF
NameName: N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C27H37N5O5 / Number of atoms: 74 / Formula weight: 511.613 / Formal charge: 0
Others

6lnq

Type: non-polymer / PDB classification: HETAIN / Three letter code: EJF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LNQ
History
Create componentJan 7, 2020
Initial releaseMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C(C(C)C)NC(=O)c2cc3ccccc3[nH]2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2cc3ccccc3[nH]2

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InChI

InChI 1.03InChI=1S/C27H37N5O5/c1-15(2)11-21(25(35)29-19(14-33)12-18-9-10-28-24(18)34)31-27(37)23(16(3)4)32-26(36)22-13-17-7-5-6-8-20(17)30-22/h5-8,13-16,18-19,21,23,30H,9-12H2,1-4H3,(H,28,34)(H,29,35)(H,31,37)(H,32,36)/t18-,19-,21-,23-/m0/s1

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InChIKey

InChI 1.03BRIFXLOFHLLUBS-YDWJEQILSA-N

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PDB entries

Showing all 1 items

PDB-6lnq:
The co-crystal structure of SARS-CoV 3C Like Protease with aldehyde inhibitor M7

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