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- ChemComp-V9R: ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[... -

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Basic information

EntryDatabase: PDB chemical components / ID: V9R
NameName: ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino] ...Name: ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Synonyms: (R,S,S)-13b; 13b-H; ketoamide inhibitor 13b (bound)

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Chemical information

Composition
Formula: C31H41N5O7 / Number of atoms: 84 / Formula weight: 595.687 / Formal charge: 0
Others

8a4q

Type: non-polymer / PDB classification: HETAIN / Three letter code: V9R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A4Q
History
Create componentFeb 28, 2023
Initial releaseMar 8, 2023
Modify aromatic flagAug 13, 2023
Modify descriptorAug 13, 2023
Modify nameAug 13, 2023
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

CACTVS 3.385CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NCc4ccccc4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)NC1=CC=CN([C@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](C(=O)NCc4ccccc4)O

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InChI

InChI 1.06InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24+,25-/m0/s1

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InChIKey

InChI 1.06FRACPXUHUTXLCX-CGBRIMPHSA-N

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PDB entries

Showing all 1 items

PDB-8a4q:
crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro.

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