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- ChemComp-I8H: (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: I8H
NameName: (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2- ...Name: (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

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Chemical information

Composition
Formula: C28H48N6O6 / Number of atoms: 88 / Formula weight: 564.717 / Formal charge: 0
Others

7z0p

Type: non-polymer / PDB classification: HETAIN / Three letter code: I8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z0P
History
Create componentFeb 23, 2022
Initial releaseApr 27, 2022
Modify descriptorAug 22, 2022
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 3.385CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O)C

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InChI

InChI 1.06InChI=1S/C28H48N6O6/c1-26(2,3)20(32-25(40)33-27(4,5)6)24(39)34-13-15-17(28(15,7)8)18(34)22(37)31-16(19(35)23(38)29-9)12-14-10-11-30-21(14)36/h14-20,35H,10-13H2,1-9H3,(H,29,38)(H,30,36)(H,31,37)(H2,32,33,40)/t14-,15-,16-,17-,18-,19+,20+/m0/s1

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InChIKey

InChI 1.06VFDRLCYAHUFIDR-ZYRLFZHTSA-N

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PDB entries

Showing all 1 items

PDB-7z0p:
SARS-COV2 Main Protease in complex with inhibitor MG-131

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