Chemical Components in the PDB

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89A : Summary

Code

89A

One-letter code

X

Molecule name

2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide

Formula

C14 H23 N3 O7

Formal charge

0

Molecular weight

345.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1NC(C)=O)C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)N)NC(=O)C(C)OC1C(C2OCC(C1O)O2)NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](C(=O)NC(C)C(=O)N)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C

IUPAC InChI

InChI=1S/C14H23N3O7/c1-5(12(15)20)16-13(21)6(2)23-11-9(17-7(3)18)14-22-4-8(24-14)10(11)19/h5-6,8-11,14,19H,4H2,1-3H3,(H2,15,20)(H,16,21)(H,17,18)/t5-,6+,8+,9+,10+,11+,14+/m0/s1

IUPAC InChI key

WZWJEECJEZLYRU-RSQHYNSWSA-N
89A

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-30

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned