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- ChemComp-S7Q: (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: S7Q
NameName: (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
Synonyms: zVAM.fmk

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Chemical information

Composition
Formula: C22H33N3O5S / Number of atoms: 64 / Formula weight: 451.58 / Formal charge: 0
Others

7ara

Type: non-polymer / PDB classification: HETAIN / Three letter code: S7Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ARA
History
Create componentNov 10, 2020
Modify synonymsNov 11, 2020
Modify synonymsMar 1, 2021
Initial releaseJul 28, 2021
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 3.385CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(C)C(=O)NC(CCSC)C(=O)C)NC(=O)OCc1ccccc1

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SMILES CANONICAL

CACTVS 3.385CSCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N[C@H](CCSC)C(=O)C)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1

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InChI

InChI 1.03InChI=1S/C22H33N3O5S/c1-14(2)19(25-22(29)30-13-17-9-7-6-8-10-17)21(28)23-15(3)20(27)24-18(16(4)26)11-12-31-5/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/t15-,18-,19+/m1/s1

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InChIKey

InChI 1.03XQQSDBOJVLTWFC-LZQZEXGQSA-N

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PDB entries

Showing all 1 items

PDB-7ara:
Rhinovirus A2 2A protease in complex with zVAM.fmk

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