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- ChemComp-XM2: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: XM2
NameName: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide

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Chemical information

Composition
Formula: C32H44N4O7 / Number of atoms: 87 / Formula weight: 596.714 / Formal charge: 0
Others

7jq4

Type: non-polymer / PDB classification: HETAIN / Three letter code: XM2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JQ4
History
Create componentAug 13, 2020
Initial releaseDec 23, 2020
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

ACDLabs 12.01c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)=O)CO)=O)Cc3ccccc3)C(C)OC(C)(C)C)=O
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C32H44N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,21,24-27,37H,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1

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InChIKey

InChI 1.03QJOPPFBQFHKESK-FFXRMZKPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
OpenEye OEToolkits 2.0.7(phenylmethyl) ~{N}-[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-7jq4:
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI7

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