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- BIRD-PRD_001096: TMC-95A -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001096
StatusStatus: REF ONLY
NameTMC-95A

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BIRD information

TypeCyclic peptide / Inhibitor
Details
  • KNOWN AS PROTEASOME INHIBITOR, TMC-95A INHIBITED THE CHYMOTRYPSIN-LIKE (CHT-L), TRYPSIN-LIKE (T-L), AND PEPTIDYLGLUTAMYL-PEPTIDE HYDROLYZING (PGPH) ACTIVITIES OF 20S PROTEASOME
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • A NATURAL PROTEOSOME INHIBITOR FROM APIOSPORA MONTAGNEI (PubChem)
  • L-Serinamide, N-[(3S)-3-methyl-1,2-dioxopentyl]-L-tyrosyl-L-asparaginyl-N-(1Z)-1-propen-1-yl-, cyclic 13,33-[(3S)-2,3-dihydro-3-hydroxy-2-oxo-1H-indole-7,3-diyl] deriv., [1(3S),3(3R)] (SciFinder)
  • TMC-95A inhibitor (PDB)
Annotation
Source
  • Apiospora montagnei (fungus), :
External info
FamilyTMC-95A PROTEASOME INHIBITOR

TMC-95A / TMC-95A mimic ligand 2b / TMC-95A mimic ligand 2a ...TMC-95A / TMC-95A mimic ligand 2b / TMC-95A mimic ligand 2a / TMC-95A mimic ligand 2c / TMC-95A mimic ligand yCP:4e / TMC-95A mimic ligand yCP:3a / TMC-95A mimic ligand yCP:4a fragment P / TMC-95A mimic ligand yCP:4a fragment Q

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Chemical information

Composition
Formula: C33H38N6O10 / Formula weight: 678.689
OthersType: peptide-like
History
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[CH](C)C(=O)C(=O)N[CH]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)[CH](O)[CH](NC(=O)[CH](CC(N)=O)NC1=O)C(=O)NC=CC
OpenEye OEToolkits 1.7.6CCC(C)C(=O)C(=O)NC1Cc2ccc(c(c2)-c3cccc4c3NC(=O)C4(C(C(NC(=O)C(NC1=O)CC(=O)N)C(=O)NC=CC)O)O)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C
OpenEye OEToolkits 1.7.6CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(c(c2)-c3cccc4c3NC(=O)[C@]4([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\C)O)O)O

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InChI

InChI 1.03InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/t15?,20?,21?,25?,27?,33-/m0/s1

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InChIKey

InChI 1.03ZIAXNZCTODBCKW-FGKZKZRFSA-N

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PDB entries

Showing all 1 items

PDB-1jd2:
Crystal Structure of the yeast 20S Proteasome:TMC-95A complex: A non-covalent Proteasome Inhibitor

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