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- ChemComp-EQB: (2~{S},3~{S})-3-methyl-2-[(1~{R})-2-[[(2~{S})-3-methyl-1-[[(2~{S}... -

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Basic information

EntryDatabase: PDB chemical components / ID: EQB
NameName: (2~{S},3~{S})-3-methyl-2-[(1~{R})-2-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]
Synonyms: Cystargolide B Derivative

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Chemical information

Composition
Formula: C25H38N2O7 / Number of atoms: 72 / Formula weight: 478.578 / Formal charge: 0
Others

6g8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EQB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G8N
History
Create componentApr 9, 2018
Initial releaseSep 12, 2018
Modify synonymsJun 5, 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

CACTVS 3.385CC[CH](C)[CH]([CH](O)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6CCC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)OCc1ccccc1)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@@H]([C@@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6CC[C@H](C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C25H38N2O7/c1-7-16(6)18(24(31)32)21(28)23(30)26-19(14(2)3)22(29)27-20(15(4)5)25(33)34-13-17-11-9-8-10-12-17/h8-12,14-16,18-21,28H,7,13H2,1-6H3,(H,26,30)(H,27,29)(H,31,32)/t16-,18-,19-,20-,21+/m0/s1

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InChIKey

InChI 1.03RMHIPIPWRGRHJG-RKFFNLMFSA-N

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PDB entries

Showing all 1 items

PDB-6g8n:
Yeast 20S proteasome in complex with Cystargolide B Derivative 2

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