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- ChemComp-LLM: Laulimalide -

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Basic information

EntryDatabase: PDB chemical components / ID: LLM
NameName: Laulimalide
Synonyms: (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-en-1-yl

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Chemical information

Composition
Formula: C30H42O7 / Number of atoms: 79 / Formula weight: 514.65 / Formal charge: 0
Others

4o4h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LLM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O4H
History
Create componentJan 27, 2014
Initial releaseMar 5, 2014
Modify synonymsJun 5, 2020
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=C3OC(C(O)/C=C/C1OCC=C(C)C1)CC4OC4C(O)CC(=C)\CC(C)CC2OC(C=CC2)CC=C3
CACTVS 3.385C[CH]1C[CH]2CC=C[CH](CC=CC(=O)O[CH](C[CH]3O[CH]3[CH](O)CC(=C)C1)[CH](O)C=C[CH]4CC(=CCO4)C)O2
OpenEye OEToolkits 1.7.6CC1CC2CC=CC(O2)CC=CC(=O)OC(CC3C(O3)C(CC(=C)C1)O)C(C=CC4CC(=CCO4)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@@H](C[C@@H]3O[C@H]3[C@@H](O)CC(=C)C1)[C@@H](O)/C=C/[C@@H]4CC(=CCO4)C)O2
OpenEye OEToolkits 1.7.6C[C@@H]1C[C@@H]2CC=C[C@H](O2)C/C=C\C(=O)O[C@@H](C[C@H]3[C@@H](O3)[C@H](CC(=C)C1)O)[C@H](/C=C/[C@@H]4CC(=CCO4)C)O

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InChI

InChI 1.03InChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-25(31)27-18-28-30(37-28)26(32)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(33)36-27/h4-6,9-12,20,22-28,30-32H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28-,30-/m0/s1

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InChIKey

InChI 1.03MSBQEQDLFWWWMV-XZZGLLCESA-N

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PDB entries

Showing all 2 items

PDB-4o4h:
Tubulin-Laulimalide complex

PDB-4o4i:
Tubulin-Laulimalide-Epothilone A complex

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