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- ChemComp-2J8: (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2J8
NameName: (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
Synonyms: cyclic-tris-(S)-valineselenazole; QZ59-SSS

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Chemical information

Composition
Formula: C24H30N6O3Se3 / Number of atoms: 66 / Formula weight: 687.413 / Formal charge: 0
Others

4m2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2J8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M2T
History
Create componentOct 25, 2013
Other modificationNov 1, 2013
Initial releaseNov 13, 2013
Modify synonymsMay 26, 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

ACDLabs 12.01O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C
CACTVS 3.385CC(C)[CH]1NC(=O)c2c[se]c(n2)[CH](NC(=O)c3c[se]c(n3)[CH](NC(=O)c4c[se]c1n4)C(C)C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)C1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1NC(=O)c2c[se]c(n2)[C@@H](NC(=O)c3c[se]c(n3)[C@@H](NC(=O)c4c[se]c1n4)C(C)C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@H]1c2nc(c[se]2)C(=O)N[C@H](c3nc(c[se]3)C(=O)N[C@H](c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C

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InChI

InChI 1.03InChI=1S/C24H30N6O3Se3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m0/s1

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InChIKey

InChI 1.03FWRNUSMIPQTUHH-BZSNNMDCSA-N

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PDB entries

Showing all 2 items

PDB-3g61:
Structure of P-glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding

PDB-4m2t:
Corrected Structure of Mouse P-glycoprotein bound to QZ59-SSS

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