Chemical Components in the PDB

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DEB : Summary

Code

DEB

One-letter code

X

Molecule name

6-DEOXYERYTHRONOLIDE B

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione
OpenEye OEToolkits 1.5.0 (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

Formula

C21 H38 O6

Formal charge

0

Molecular weight

386.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OC(C(C(O)C(C(=O)C(CC(C)C(O)C(C)C(O)C1C)C)C)C)CC
SMILES CACTVS 3.341 CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)[CH](C)[CH](O)[CH]1C
SMILES OpenEye OEToolkits 1.5.0 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)O)C)O)C)C)C)O)C
Canonical SMILES CACTVS 3.341 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C

IUPAC InChI

InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1

IUPAC InChI key

HQZOLNNEQAKEHT-IBBGRPSASA-N
DEB

wwPDB Information

Atom count

65 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned