Chemical Components in the PDB

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S13 : Summary

Code

S13

One-letter code

X

Molecule name

(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
OpenEye OEToolkits 1.5.0 (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

Formula

C15 H21 N O6

Formal charge

0

Molecular weight

311.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O1C(C(O)C(O)C(O)C13ONC(c2ccc(cc2)C)C3)CO
SMILES CACTVS 3.341 Cc1ccc(cc1)[CH]2C[C]3(ON2)O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)C2CC3(C(C(C(C(O3)CO)O)O)O)ON2
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)[C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)ON2

IUPAC InChI

InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1

IUPAC InChI key

HRCKGDOSPBFICB-MZHQWRCYSA-N
S13

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-04

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned