Chemical Components in the PDB

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D9M : Summary

Code

D9M

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-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})-4-morpholin-4-yl-2-(pyridin-4-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

Formula

C16 H23 N3 O4

Formal charge

0

Molecular weight

321.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O1CCN(CC1)C3C4OCC(C(NCc2ccncc2)C3O)O4
SMILES CACTVS 3.385 O[CH]1[CH](NCc2ccncc2)[CH]3CO[CH](O3)[CH]1N4CCOCC4
SMILES OpenEye OEToolkits 2.0.6 c1cnccc1CNC2C3COC(O3)C(C2O)N4CCOCC4
Canonical SMILES CACTVS 3.385 O[C@H]1[C@H](NCc2ccncc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnccc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4

IUPAC InChI

InChI=1S/C16H23N3O4/c20-15-13(18-9-11-1-3-17-4-2-11)12-10-22-16(23-12)14(15)19-5-7-21-8-6-19/h1-4,12-16,18,20H,5-10H2/t12-,13-,14-,15+,16-/m1/s1

IUPAC InChI key

RCXMXLJCXLGFHQ-DGXTUMSLSA-N
D9M

wwPDB Information

Atom count

46 (23 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