Chemical Components in the PDB

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OEV : Summary

Code

OEV

One-letter code

X

Molecule name

(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
OpenEye OEToolkits 1.5.0 (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

Formula

C15 H29 N O4

Formal charge

0

Molecular weight

287.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(=CC(NCCCCCCCC)C(O)C1O)CO
SMILES CACTVS 3.341 CCCCCCCCN[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCNC1C=C(C(C(C1O)O)O)CO
Canonical SMILES CACTVS 3.341 CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCN[C@@H]1C=C([C@H]([C@@H]([C@H]1O)O)O)CO

IUPAC InChI

InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1

IUPAC InChI key

UPZUHYMBTUUPML-KBXIAJHMSA-N
OEV

wwPDB Information

Atom count

49 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned