Chemical Components in the PDB

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D95 : Summary

Code

D95

One-letter code

X

Molecule name

Artesunate

Systematic names

Not Assigned

Formula

C19 H28 O8

Formal charge

0

Molecular weight

384.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CC[CH]2[CH](C)[CH](O[CH]3O[C]4(C)CC[CH]1[C]23OO4)OC(=O)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C
Canonical SMILES CACTVS 3.385 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)OC(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C

IUPAC InChI

InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1

IUPAC InChI key

FIHJKUPKCHIPAT-AHIGJZGOSA-N
D95

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-10

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned