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- ChemComp-FJC: ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: FJC
NameName: ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C25H25FN4O4 / Number of atoms: 59 / Formula weight: 464.489 / Formal charge: 0
Others

6m0k

ICB

N0A

ELL

Type: peptide-like / PDB classification: HETAIN / Three letter code: FJC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M0K / Subcomponent: ICB, N0A, ELL
History
Create componentMay 14, 2020
Initial releaseMay 27, 2020
External linksUniChem / ChemSpider / 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 3.385Fc1cccc(C[CH](NC(=O)c2[nH]c3ccccc3c2)C(=O)N[CH](C[CH]4CCNC4=O)C=O)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)NC(Cc3cccc(c3)F)C(=O)NC(CC4CCNC4=O)C=O

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](Cc3cccc(c3)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O

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InChI

InChI 1.03InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1

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InChIKey

InChI 1.03HCRBVFBQANEDDM-CUWPLCDZSA-N

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PDB entries

Showing all 1 items

PDB-6m0k:
The crystal structure of COVID-19 main protease in complex with an inhibitor 11b

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