Chemical Components in the PDB

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IFG : Summary

Code

IFG

One-letter code

X

Molecule name

(2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide
OpenEye OEToolkits 1.5.0 N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]ethanamide

Formula

C8 H16 N2 O4

Formal charge

0

Molecular weight

204.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1NCC(CO)C(O)C1O)C
SMILES CACTVS 3.341 CC(=O)N[CH]1NC[CH](CO)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C(C(CN1)CO)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@H]1NC[C@H](CO)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](CN1)CO)O)O

IUPAC InChI

InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1

IUPAC InChI key

IWVRQJNSUOIUFV-VGRMVHKJSA-N
IFG

wwPDB Information

Atom count

30 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned