Chemical Components in the PDB

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D9D : Summary

Code

D9D

One-letter code

X

Molecule name

(1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-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-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol

Formula

C16 H24 N2 O6

Formal charge

0

Molecular weight

340.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC2C(C3COC(C2N1CCOCC1)O3)NCc4oc(CO)cc4
SMILES CACTVS 3.385 OCc1oc(CN[CH]2[CH]3CO[CH](O3)[CH]([CH]2O)N4CCOCC4)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1CNC2C3COC(O3)C(C2O)N4CCOCC4)CO
Canonical SMILES CACTVS 3.385 OCc1oc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)CO

IUPAC InChI

InChI=1S/C16H24N2O6/c19-8-11-2-1-10(23-11)7-17-13-12-9-22-16(24-12)14(15(13)20)18-3-5-21-6-4-18/h1-2,12-17,19-20H,3-9H2/t12-,13-,14-,15+,16-/m1/s1

IUPAC InChI key

QPKSUNGYGHKTGL-DGXTUMSLSA-N
D9D

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

2017-10-23

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned