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- ChemComp-VQN: (phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R}... -

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Basic information

EntryDatabase: PDB chemical components / ID: VQN
NameName: (phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5- ...Name: (phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

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Chemical information

Composition
Formula: C46H57FN8O9 / Number of atoms: 121 / Formula weight: 884.991 / Formal charge: 0
Others

8okc

Type: non-polymer / PDB classification: HETAIN / Three letter code: VQN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OKC
History
Create componentMar 28, 2023
Initial releaseJan 17, 2024
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(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=CC(=O)N3CCN(CC3)CC4CCN(CC4)c5cc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c6cc5F
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=CC(=O)N2CCN(CC2)CC3CCN(CC3)c4cc5c(cc4F)C(=O)N(C5=O)C6CCC(=O)NC6=O)NC(=O)OCc7ccccc7

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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=C/C(=O)N3CCN(CC3)CC4CCN(CC4)c5cc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c6cc5F
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)N[C@@H](C[C@H]1CCNC1=O)/C=C\C(=O)N2CCN(CC2)CC3CCN(CC3)c4cc5c(cc4F)C(=O)N(C5=O)[C@@H]6CCC(=O)NC6=O)NC(=O)OCc7ccccc7

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InChI

InChI 1.06InChI=1S/C46H57FN8O9/c1-28(2)22-36(50-46(63)64-27-30-6-4-3-5-7-30)42(59)49-32(23-31-12-15-48-41(31)58)8-11-40(57)54-20-18-52(19-21-54)26-29-13-16-53(17-14-29)38-25-34-33(24-35(38)47)44(61)55(45(34)62)37-9-10-39(56)51-43(37)60/h3-8,11,24-25,28-29,31-32,36-37H,9-10,12-23,26-27H2,1-2H3,(H,48,58)(H,49,59)(H,50,63)(H,51,56,60)/b11-8-/t31-,32-,36-,37-/m1/s1

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InChIKey

InChI 1.06OZVSHTNTPRENCA-MFMCKUBZSA-N

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PDB entries

Showing all 1 items

PDB-8okc:
SARS-CoV2 NSP5 in complex with a GC-376 based peptidomimetic PROTAC

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