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- BIRD-PRD_001098: TMC-95A mimic ligand 2b -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001098
StatusStatus: REF ONLY
NameTMC-95A mimic ligand 2b

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BIRD information

TypeCyclic peptide / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
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: C42H47N5O8 / Formula weight: 749.851
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

ACDLabs 12.01O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)CC3(O)c2ccccc2NC3=O)C)Cc5ccc(OCc4ccccc4)cc5
CACTVS 3.370C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[CH](C[C]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5
OpenEye OEToolkits 1.7.6CC(C(=O)NC(CC1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)C(Cc4ccc(cc4)OCc5ccccc5)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C[C@]1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)[C@H](Cc4ccc(cc4)OCc5ccccc5)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C42H47N5O8/c1-27(36(48)45-35(37(49)43-25-29-13-7-5-8-14-29)24-42(53)32-17-11-12-18-33(32)46-39(42)51)44-38(50)34(47-40(52)55-41(2,3)4)23-28-19-21-31(22-20-28)54-26-30-15-9-6-10-16-30/h5-22,27,34-35,53H,23-26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)(H,47,52)/t27?,34?,35?,42-/m1/s1

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InChIKey

InChI 1.03LEFDHTPNDGQXKD-QBMHSTAVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01O-benzyl-N-(tert-butoxycarbonyl)-L-tyrosyl-L-alanyl-N-benzyl-3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alaninamide
OpenEye OEToolkits 1.7.6tert-butyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3R)-3-oxidanyl-2-oxidanylidene-1H-indol-3-yl]-1-[(phenylmethyl)amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

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PDB entries

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PDB-3nzw:
Crystal structure of the yeast 20S proteasome in complex with 2b

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