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- ChemComp-80X: N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 80X
NameName: N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide

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Chemical information

Composition
Formula: C14H16ClN3O3 / Number of atoms: 37 / Formula weight: 309.748 / Formal charge: 0
Others

7vvt

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VVT
History
Create componentNov 9, 2021
Initial releaseMar 2, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=O)N1CCNC(=O)[CH]1CC(=O)Nc2cccc(Cl)c2
OpenEye OEToolkits 2.0.7CC(=O)N1CCNC(=O)C1CC(=O)Nc2cccc(c2)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(Cl)c2
OpenEye OEToolkits 2.0.7CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(c2)Cl

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InChI

InChI 1.03InChI=1S/C14H16ClN3O3/c1-9(19)18-6-5-16-14(21)12(18)8-13(20)17-11-4-2-3-10(15)7-11/h2-4,7,12H,5-6,8H2,1H3,(H,16,21)(H,17,20)/t12-/m1/s1

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InChIKey

InChI 1.03VFCHONURCHBPEO-GFCCVEGCSA-N

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PDB entries

Showing all 1 items

PDB-7vvt:
SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent inhibitor

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