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- ChemComp-VR4: N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: VR4
NameName: N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide
Synonyms: GC376 alpha-ketoamide analog (bound form)

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Chemical information

Composition
Formula: C29H38N4O6 / Number of atoms: 77 / Formula weight: 538.635 / Formal charge: 0
Others

7k0h

P6S

LEU

UZ4

ABN

Type: non-polymer / PDB classification: HETAIN / Three letter code: VR4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K0H / Subcomponent: P6S, LEU, UZ4, ABN
History
Create componentSep 9, 2020
Initial releaseJan 13, 2021
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

ACDLabs 12.01C(c1ccccc1)OC(NC(C(=O)NC(C(O)C(NCc2ccccc2)=O)CC3CCNC3=O)CC(C)C)=O
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)C(=O)NCc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NCc2ccccc2)O)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)C(=O)NCc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NCc2ccccc2)O)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C29H38N4O6/c1-19(2)15-24(33-29(38)39-18-21-11-7-4-8-12-21)27(36)32-23(16-22-13-14-30-26(22)35)25(34)28(37)31-17-20-9-5-3-6-10-20/h3-12,19,22-25,34H,13-18H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t22-,23-,24-,25+/m0/s1

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InChIKey

InChI 1.03MPMTWRHFCLPCDF-OJJQZRKESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide
OpenEye OEToolkits 2.0.7(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]pentan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-7k0f:
1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5)

PDB-7k0h:
1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5)

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