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- ChemComp-36L: (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 36L
NameName: (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa- ...Name: (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione
Synonyms: Rhizoxin
Commentantitumor*YM

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Chemical information

Composition
Formula: C35H47NO8 / Number of atoms: 91 / Formula weight: 609.75 / Formal charge: 0
Others

4tuy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 36L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TUY
History
Create componentJun 25, 2014
Initial releaseAug 27, 2014
Modify descriptorSep 5, 2014
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 12.01O=C1OC2C(C=CC4OC4(C(O)CC(OC(=O)C=CCC(C1)C2)C(C)C(OC)C(=C\C=C\C(=C\c3nc(oc3)C)C)\C)C)C
CACTVS 3.385CO[CH]([CH](C)[CH]1C[CH](O)[C]2(C)O[CH]2C=C[CH](C)[CH]3C[CH](CC=CC(=O)O1)CC(=O)O3)C(C)=CC=CC(C)=Cc4coc(C)n4
OpenEye OEToolkits 1.9.2Cc1nc(co1)C=C(C)C=CC=C(C)C(C(C)C2CC(C3(C(O3)C=CC(C4CC(CC=CC(=O)O2)CC(=O)O4)C)C)O)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]3C[C@@H](C\C=C\C(=O)O1)CC(=O)O3)\C(C)=C\C=C\C(C)=C\c4coc(C)n4
OpenEye OEToolkits 1.9.2Cc1nc(co1)/C=C(\C)/C=C/C=C(\C)/[C@@H]([C@@H](C)[C@@H]2C[C@@H]([C@@]3([C@H](O3)/C=C/[C@H]([C@H]4C[C@@H](C/C=C/C(=O)O2)CC(=O)O4)C)C)O)OC

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InChI

InChI 1.03InChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14+,21-16+,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1

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InChIKey

InChI 1.03HZCHLCHTTHJHIL-OAMJKPACSA-N

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PDB entries

Showing all 1 items

PDB-4tuy:
Tubulin-Rhizoxin complex

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