Chemical Components in the PDB

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HMT : Summary

Code

HMT

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
ACDLabs 10.04 (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine

Formula

C29 H39 N O9

Formal charge

0

Molecular weight

545.621 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)CC(O)(C(=O)OC5C(OC)=CC41N(CCC1)CCc3c(cc2OCOc2c3)C45)CCCC(O)(C)C
SMILES CACTVS 3.341 COC(=O)C[C](O)(CCCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4OCOc4cc3CCN5CCC[C]25C=C1OC
SMILES OpenEye OEToolkits 1.5.0 CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2c3cc4c(cc3CCN5C2(CCC5)C=C1OC)OCO4)O)O
Canonical SMILES 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 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

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
HMT

wwPDB Information

Atom count

78 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-16

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned