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D6D : Summary

Code

D6D

One-letter code

X

Molecule name

(1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OpenEye OEToolkits 2.0.6 (1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-4-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

Formula

C11 H20 N2 O4

Formal charge

0

Molecular weight

244.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC3CCCN3C1C2OCC(C(C1O)N)O2
SMILES CACTVS 3.385 N[CH]1[CH](O)[CH]([CH]2OC[CH]1O2)N3CCC[CH]3CO
SMILES OpenEye OEToolkits 2.0.6 C1CC(N(C1)C2C(C(C3COC2O3)N)O)CO
Canonical SMILES CACTVS 3.385 N[C@H]1[C@H](O)[C@H]([C@@H]2OC[C@H]1O2)N3CCC[C@H]3CO
Canonical SMILES OpenEye OEToolkits 2.0.6 C1C[C@H](N(C1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O)CO

IUPAC InChI

InChI=1S/C11H20N2O4/c12-8-7-5-16-11(17-7)9(10(8)15)13-3-1-2-6(13)4-14/h6-11,14-15H,1-5,12H2/t6-,7+,8+,9+,10-,11+/m0/s1

IUPAC InChI key

NMTUCAAUKBQRDV-ZESFFYIMSA-N
D6D

wwPDB Information

Atom count

37 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-20

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned