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- ChemComp-HMT: (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: HMT
NameName: (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine
Synonyms: Homoharringtonine; Cephalotaxine; [3(R)]-4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

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Chemical information

Composition
Formula: C29H39NO9 / Number of atoms: 78 / Formula weight: 545.621 / Formal charge: 0
Others

3g6e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HMT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G6E
History
Create componentFeb 16, 2009
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 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 10.04O=C(OC)CC(O)(C(=O)OC5C(OC)=CC41N(CCC1)CCc3c(cc2OCOc2c3)C45)CCCC(O)(C)C
CACTVS 3.341COC(=O)C[C](O)(CCCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4OCOc4cc3CCN5CCC[C]25C=C1OC
OpenEye OEToolkits 1.5.0CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2c3cc4c(cc3CCN5C2(CCC5)C=C1OC)OCO4)O)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC
OpenEye OEToolkits 1.5.0CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CC[N@@]5[C@@]2(CCC5)C=C1OC)OCO4)O)O

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InChI

InChI 1.03InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1

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InChIKey

InChI 1.03HYFHYPWGAURHIV-JFIAXGOJSA-N

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