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- BIRD-PRD_000504: ADEP2 -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000504
StatusStatus: REF ONLY
NameADEP2

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BIRD information

TypeCyclic depsipeptide / Antibiotic
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Acyldepsipeptide 2 (PDB)
Annotation
  • Function: Activator of ATP-dependent ClpP, EC: 3.4.21.92EC: Activator of ATP-dependent ClpP, EC: 3.4.21.92 / Info source: PubMed: 20305655
Source
  • synthetic (others), :
External info
  • Nature
FamilyAcyldepsipeptide

ADEP1 / ADEP2

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Chemical information

Composition
Formula: C41H56F2N6O8 / Formula weight: 798.916
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 12.01Fc1cc(cc(F)c1)CC(NC(=O)CCC2CCCCC2)C(=O)NC3C(=O)N6C(C(=O)N5C(C(=O)NC(C(=O)N4C(C(=O)OC3)CC(C)C4)C)CCCC5)CCC6
CACTVS 3.370C[CH]1C[CH]2N(C1)C(=O)[CH](C)NC(=O)[CH]3CCCCN3C(=O)[CH]4CCCN4C(=O)[CH](COC2=O)NC(=O)[CH](Cc5cc(F)cc(F)c5)NC(=O)CCC6CCCCC6
OpenEye OEToolkits 1.7.6CC1CC2C(=O)OCC(C(=O)N3CCCC3C(=O)N4CCCCC4C(=O)NC(C(=O)N2C1)C)NC(=O)C(Cc5cc(cc(c5)F)F)NC(=O)CCC6CCCCC6

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](COC2=O)NC(=O)[C@H](Cc5cc(F)cc(F)c5)NC(=O)CCC6CCCCC6
OpenEye OEToolkits 1.7.6C[C@@H]1C[C@H]2C(=O)OC[C@@H](C(=O)N3CCC[C@H]3C(=O)N4CCCC[C@H]4C(=O)N[C@H](C(=O)N2C1)C)NC(=O)[C@H](Cc5cc(cc(c5)F)F)NC(=O)CCC6CCCCC6

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InChI

InChI 1.03InChI=1S/C41H56F2N6O8/c1-24-17-34-41(56)57-23-31(46-36(51)30(20-27-18-28(42)21-29(43)19-27)45-35(50)14-13-26-9-4-3-5-10-26)39(54)48-16-8-12-33(48)40(55)47-15-7-6-11-32(47)37(52)44-25(2)38(53)49(34)22-24/h18-19,21,24-26,30-34H,3-17,20,22-23H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t24-,25-,30+,31-,32+,33+,34-/m1/s1

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InChIKey

InChI 1.03JMMFATBRTRMMEY-HULOBURYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01Nalpha-(3-cyclohexylpropanoyl)-N-[(6aS,12R,15aR,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-L-phenylalaninamide #

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PDB entries

Showing all 4 items

PDB-3ktj:
Structure of ClpP in complex with ADEP2 in monoclinic crystal form

PDB-3ktk:
Structure of ClpP in complex with ADEP2 in triclinic crystal form

PDB-7p80:
Crystal structure of ClpP from Bacillus subtilis in complex with ADEP2 (compressed state)

PDB-7p81:
Crystal structure of ClpP from Bacillus subtilis in complex with ADEP2 (compact state)

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