Chemical Components in the PDB

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1WO : Summary

Code

1WO

One-letter code

X

Molecule name

(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione

Synonyms

taxodione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione
OpenEye OEToolkits 1.9.2 (4bS,8aS)-4b,8,8-trimethyl-4-oxidanyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione

Formula

C20 H26 O3

Formal charge

0

Molecular weight

314.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(=CC1=CC(=O)C3C(C1=C2O)(CCCC3(C)C)C)C(C)C
SMILES CACTVS 3.385 CC(C)C1=CC2=CC(=O)[CH]3C(C)(C)CCC[C]3(C)C2=C(O)C1=O
SMILES OpenEye OEToolkits 1.9.2 CC(C)C1=CC2=CC(=O)C3C(CCCC3(C2=C(C1=O)O)C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C

IUPAC InChI

InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1

IUPAC InChI key

FNNZMRSRVYUVQT-AZUAARDMSA-N
1WO

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-24

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned