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- ChemComp-3L2: (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3L2
NameName: (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione
Synonyms: Verrucarin A

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Chemical information

Composition
Formula: C27H34O9 / Number of atoms: 70 / Formula weight: 502.553 / Formal charge: 0
Others

4u50

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3L2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U50
History
Create componentSep 11, 2014
Initial releaseOct 22, 2014
Modify synonymsMar 1, 2021
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=C1OC5CC4OC2C=C(C)CCC2(COC(=O)C(O)C(C)CCOC(=O)C=CC=C1)C5(C)C34OC3
CACTVS 3.385C[CH]1CCOC(=O)C=CC=CC(=O)O[CH]2C[CH]3O[CH]4C=C(C)CC[C]4(COC(=O)[CH]1O)[C]2(C)[C]35CO5
OpenEye OEToolkits 1.9.2CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCOC(=O)\C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]35CO5
OpenEye OEToolkits 1.9.2C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4

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InChI

InChI 1.03InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1

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InChIKey

InChI 1.03NLUGUZJQJYVUHS-IDXDZYHTSA-N

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PDB entries

Showing all 1 items

PDB-4u50:
Crystal structure of Verrucarin bound to the yeast 80S ribosome

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