Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0CX : Summary

Code

0CX

One-letter code

X

Molecule name

(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione

Formula

C24 H34 O5

Formal charge

0

Molecular weight

402.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3OC(CCCC(O)C(C(=O)C2=CC1C4CC(O)CC4C=CC1C2C3)C)CC
SMILES CACTVS 3.370 CC[CH]1CCC[CH](O)[CH](C)C(=O)C2=C[CH]3[CH]4C[CH](O)C[CH]4C=C[CH]3[CH]2CC(=O)O1
SMILES OpenEye OEToolkits 1.7.6 CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)O)C)O
Canonical SMILES CACTVS 3.370 CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O)C)O

IUPAC InChI

InChI=1S/C24H34O5/c1-3-16-5-4-6-22(26)13(2)24(28)21-11-19-17(20(21)12-23(27)29-16)8-7-14-9-15(25)10-18(14)19/h7-8,11,13-20,22,25-26H,3-6,9-10,12H2,1-2H3/t13-,14-,15-,16+,17-,18-,19-,20+,22+/m1/s1

IUPAC InChI key

DIHUILSVOGYVDG-MRAVEKNJSA-N
0CX

wwPDB Information

Atom count

63 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-12

Last modified at

2012-02-10

Status

Released

Obsoleted

Not Assigned