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- ChemComp-1G6: N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 1G6
NameName: N3Phe-Phe(4-nh2ch2)-Leu-Phe(4-nh2ch2)-methyl vinyl sulfone, bound form

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • vinyl sulfone LU112 (PDB)
Annotation
External info
FamilyVinyl sulfone inhibitor with P1 position benzylamine

N3PHE-LEU-LEU-PHE(4-NH2CH2)-METHYL VINYL SULFONE, BOUND FORM / HMB-VAL-SER-PHE(4-NH2CH2)-METHYL VINYL SULFONE, BOUND FORM / N3PHE-PHE(4-NH2CH2)-LEU-PHE(4-NH2CH2)-METHYL VINYL SULFONE, BOUND FORM

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Chemical information

Composition
Formula: C37H50N8O5S / Number of atoms: 101 / Formula weight: 718.909 / Formal charge: 0
Others

4inu

1G2

1G8

LEU

1G3

Type: peptide-like / PDB classification: ATOMP / Three letter code: 1G6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4INU / Subcomponent: 1G2, 1G8, LEU, 1G3
History
Create componentJan 22, 2013
Initial releaseJan 25, 2013
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 3.370CC(C)C[CH](NC(=O)[CH](Cc1ccc(CN)cc1)NC(=O)[CH](Cc2ccccc2)N=[N]=N)C(=O)N[CH](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)C(Cc3ccccc3)N=[N]=N

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc2ccccc2)N=[N]=N)C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@@H](Cc2ccc(cc2)CN)NC(=O)[C@H](Cc3ccccc3)N=[N]=N

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InChI

InChI 1.03InChI=1S/C37H51N8O5S/c1-25(2)19-32(35(46)41-31(17-18-51(3,49)50)20-27-9-13-29(23-38)14-10-27)42-36(47)33(21-28-11-15-30(24-39)16-12-28)43-37(48)34(44-45-40)22-26-7-5-4-6-8-26/h4-16,25,31-34,40H,17-24,38-39H2,1-3H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32+,33-,34+/m1/s1

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InChIKey

InChI 1.03TVDRWAJLQICMTF-ITHRCTNCSA-N

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PDB entries

Showing all 1 items

PDB-4inu:
Yeast 20S proteasome in complex with the vinyl sulfone LU112

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