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- ChemComp-55Q: (2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 55Q
NameName: (2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid
Synonyms: Tubulysin M

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C38H57N5O7S / Number of atoms: 108 / Formula weight: 727.953 / Formal charge: 0
Others

4zol

APP

DIL

55N

BB9

55P

Type: peptide-like / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZOL / Subcomponent: APP, DIL, 55N, BB9, 55P
History
Create componentJul 30, 2015
Initial releaseJul 27, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01N1(CCCCC1C(=O)NC(C(N(C(C(C)C)CC(OC(C)=O)c3nc(C(=O)NC(CC(C(=O)O)C)Cc2ccccc2)cs3)C)=O)C(CC)C)C
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH]1CCCCN1C)C(=O)N(C)[CH](C[CH](OC(C)=O)c2scc(n2)C(=O)N[CH](C[CH](C)C(O)=O)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.9.2CCC(C)C(C(=O)N(C)C(CC(c1nc(cs1)C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@H](C[C@@H](C)C(O)=O)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.9.2CC[C@@H](C)[C@H](C(=O)N(C)[C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccccc2)C[C@@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@@H]3CCCCN3C

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InChI

InChI 1.03InChI=1S/C38H57N5O7S/c1-9-24(4)33(41-35(46)30-17-13-14-18-42(30)7)37(47)43(8)31(23(2)3)21-32(50-26(6)44)36-40-29(22-51-36)34(45)39-28(19-25(5)38(48)49)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,9,13-14,17-21H2,1-8H3,(H,39,45)(H,41,46)(H,48,49)/t24-,25-,28-,30+,31-,32-,33-/m1/s1

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InChIKey

InChI 1.03POBZYODNVHQLFG-ZSNLZOIESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid
OpenEye OEToolkits 1.9.2(2R,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-2-methyl-5-phenyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-4zol:
Crystal Structure of Tubulin-Stathmin-TTL-Tubulysin M Complex

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