Chemical Components in the PDB

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IF7 : Summary

Code

IF7

One-letter code

X

Molecule name

(3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one

Formula

C6 H11 N O4

Formal charge

0

Molecular weight

161.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1CNC(=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C1C(C(C(C(=O)N1)O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@H]1CNC(=O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]([C@@H]([C@@H](C(=O)N1)O)O)CO

IUPAC InChI

InChI=1S/C6H11NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-5,8-10H,1-2H2,(H,7,11)/t3-,4+,5+/m1/s1

IUPAC InChI key

ARBXEMIAJIJEQI-WISUUJSJSA-N
IF7

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned