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- ChemComp-PQL: (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: PQL
NameName: (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

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Chemical information

Composition
Formula: C22H30F3N5O4S2 / Number of atoms: 66 / Formula weight: 549.63 / Formal charge: 0
Others

8igx

Type: non-polymer / PDB classification: HETAIN / Three letter code: PQL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IGX
History
Create componentMar 6, 2023
Initial releaseOct 18, 2023
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 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1CC2(C[CH]1C(=O)N[CH](C[CH]3CCNC3=O)C#N)SCCS2
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CC2(CC1C(=O)NC(CC3CCNC3=O)C#N)SCCS2)NC(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)NC(=O)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C22H30F3N5O4S2/c1-20(2,3)15(29-19(34)22(23,24)25)18(33)30-11-21(35-6-7-36-21)9-14(30)17(32)28-13(10-26)8-12-4-5-27-16(12)31/h12-15H,4-9,11H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t12-,13-,14-,15+/m0/s1

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InChIKey

InChI 1.06LQBRGTAIBBFUJJ-ZQDZILKHSA-N

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PDB entries

Showing all 1 items

PDB-8igx:
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432)

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