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HMT : Summary
Code
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HMT
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One-letter code
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X
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Molecule name
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(3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine
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Synonyms
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Homoharringtonine
Cephalotaxine
[3(R)]-4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
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Systematic names
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Formula
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C29 H39 N O9
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Formal charge
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0
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Molecular weight
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545.621 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(OC)CC(O)(C(=O)OC5C(OC)=CC41N(CCC1)CCc3c(cc2OCOc2c3)C45)CCCC(O)(C)C |
SMILES
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CACTVS |
3.341 |
COC(=O)C[C](O)(CCCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4OCOc4cc3CCN5CCC[C]25C=C1OC |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2c3cc4c(cc3CCN5C2(CCC5)C=C1OC)OCO4)O)O |
Canonical SMILES
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CACTVS |
3.341 |
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(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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IUPAC InChI | InChI=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 |
IUPAC InChI key | HYFHYPWGAURHIV-JFIAXGOJSA-N |
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wwPDB Information |
Atom count
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78 (39 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-02-16
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Last modified at
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2020-05-27
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Status
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Released
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Obsoleted
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Not Assigned
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