Chemical Components in the PDB

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Z47 : Summary

Code

Z47

One-letter code

X

Molecule name

(2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-naphthalen-1-ylpropyl)oxane-3,4,5-triol

Formula

C19 H24 O5

Formal charge

0

Molecular weight

332.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](CCCc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2CCCC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](CCCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2CCC[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C19H24O5/c20-11-16-18(22)19(23)17(21)15(24-16)10-4-8-13-7-3-6-12-5-1-2-9-14(12)13/h1-3,5-7,9,15-23H,4,8,10-11H2/t15-,16+,17+,18-,19+/m0/s1

IUPAC InChI key

RCVLTURVGCLYEX-BRIYLRKRSA-N
Z47

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-10

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned