Chemical Components in the PDB

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9TN : Summary

Code

9TN

One-letter code

X

Molecule name

DEBUTANOYL THAPSIGARGIN

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{E})-2-methylbut-2-enoyl]oxy-3,3~{a},4-tris(oxidanyl)-2-oxidanylidene-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

Formula

C30 H44 O11

Formal charge

0

Molecular weight

580.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](O)C[C](C)(OC(C)=O)[CH]12)C
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)O)(C(C(=O)O3)(C)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(/C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](O)C[C@](C)(OC(C)=O)[C@@H]12)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C/C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)O)([C@](C(=O)O3)(C)O)O

IUPAC InChI

InChI=1S/C30H44O11/c1-8-10-11-12-13-14-20(33)38-24-22-21(17(4)23(24)39-26(34)16(3)9-2)25-30(37,29(7,36)27(35)40-25)19(32)15-28(22,6)41-18(5)31/h9,19,22-25,32,36-37H,8,10-15H2,1-7H3/b16-9+/t19-,22+,23-,24-,25-,28-,29+,30+/m0/s1

IUPAC InChI key

UBPDDZPGODTCDF-NPAVTDDVSA-N
9TN

wwPDB Information

Atom count

85 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-11

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned