Chemical Components in the PDB

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ZPF : Summary

Code

ZPF

One-letter code

X

Molecule name

N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (non-preferred name)
OpenEye OEToolkits 2.0.4 ~{N}-[(1~{S},2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-7,8-dioxabicyclo[3.2.1]octan-2-yl]ethanamide

Formula

C9 H15 N O6

Formal charge

0

Molecular weight

233.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C(C1(COC(O1)C2NC(=O)C)CO)O)O
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](O)[C]2(CO)CO[CH]1O2
SMILES OpenEye OEToolkits 2.0.4 CC(=O)NC1C(C(C2(COC1O2)CO)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CO)CO[C@H]1O2
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(=O)N[C@@H]1[C@H]([C@H]([C@@]2(CO[C@H]1O2)CO)O)O

IUPAC InChI

InChI=1S/C9H15NO6/c1-4(12)10-5-6(13)7(14)9(2-11)3-15-8(5)16-9/h5-8,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7-,8+,9+/m1/s1

IUPAC InChI key

HXIYAFJXGOVJDG-HXLXBVJFSA-N
ZPF

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-06

Last modified at

2017-06-09

Status

Released

Obsoleted

Not Assigned