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- ChemComp-Q5T: (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q5T
NameName: (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy] ...Name: (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide

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Chemical information

Composition
Formula: C44H80N8O13S2 / Number of atoms: 147 / Formula weight: 993.282 / Formal charge: 0
Others

6z2e

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q5T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z2E
History
Create componentMay 18, 2020
Initial releaseJun 17, 2020
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

CACTVS 3.385CC[CH](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[CH]1[SH]=C[CH]2NC(=O)N[CH]12)C(=O)N[CH](C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)CC[S](C)(=O)=O)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)CCS(=O)(=O)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1C2C(C=S1)NC(=O)N2

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SMILES CANONICAL

CACTVS 3.385CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[SH]=C[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)CC[S](C)(=O)=O)C(C)(C)C
OpenEye OEToolkits 2.0.7CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)CCS(=O)(=O)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1[C@@H]2[C@H](C=S1)NC(=O)N2

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InChI

InChI 1.03InChI=1S/C44H80N8O13S2/c1-8-31(40(56)52-39(44(4,5)6)42(58)49-32(27-29(2)3)41(57)47-30(13-14-35(45)53)16-26-67(7,60)61)48-37(55)15-18-62-20-22-64-24-25-65-23-21-63-19-17-46-36(54)12-10-9-11-34-38-33(28-66-34)50-43(59)51-38/h28-34,38-39,66H,8-27H2,1-7H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,55)(H,49,58)(H,52,56)(H2,50,51,59)/t30-,31-,32-,33-,34+,38-,39+/m0/s1

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InChIKey

InChI 1.03GNJWOJZWTQAVJG-ZFKAINLFSA-N

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PDB entries

Showing all 1 items

PDB-6z2e:
Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone

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