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- BIRD-PRD_000814: N-{[(3R,4R,7S,10R,11R)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methy... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000814
StatusStatus: REF ONLY
NameN-{[(3R,4R,7S,10R,11R)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}glycine

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BIRD information

TypePeptide-like / Inhibitor
Details
  • Inhibitor of microtubule assembly
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C23H34N4O8 / Formula weight: 494.538
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(O)CNC(=O)C1NC(=O)C(NC(=O)C(NC)C(O)c2ccc(O)c(OC1(C)CC)c2)C(C)C
CACTVS 3.370CC[C]1(C)Oc2cc(ccc2O)[CH](O)[CH](NC)C(=O)N[CH](C(C)C)C(=O)N[CH]1C(=O)NCC(O)=O
OpenEye OEToolkits 1.7.6CCC1(C(NC(=O)C(NC(=O)C(C(c2ccc(c(c2)O1)O)O)NC)C(C)C)C(=O)NCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.370CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(O)=O
OpenEye OEToolkits 1.7.6CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c2ccc(c(c2)O1)O)O)NC)C(C)C)C(=O)NCC(=O)O)C

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InChI

InChI 1.03InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30)/t16?,17?,18?,19?,23-/m1/s1

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InChIKey

InChI 1.03GDXLZSYACWZHOC-UUIBSVBUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(3R,4R,7S,10R,11R)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}glycine
OpenEye OEToolkits 1.7.62-[[(2R,3S,6S,9S,10R)-10-ethyl-10-methyl-3-(methylamino)-2,13-bis(oxidanyl)-4,7-bis(oxidanylidene)-6-propan-2-yl-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-9-yl]carbonylamino]ethanoic acid

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PDB-3ut5:
Tubulin-Colchicine-Ustiloxin: Stathmin-like domain complex

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