Chemical Components in the PDB

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XIF : Summary

Code

XIF

One-letter code

X

Molecule name

PIPERIDINE-3,4-DIOL

Synonyms

XYLOSE-DERIVED ISOFAGOMINE

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4R)-piperidine-3,4-diol
OpenEye OEToolkits 1.7.6 (3R,4R)-piperidine-3,4-diol

Formula

C5 H11 N O2

Formal charge

0

Molecular weight

117.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1CCNCC1O
SMILES CACTVS 3.370 O[CH]1CCNC[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C1CNCC(C1O)O
Canonical SMILES CACTVS 3.370 O[C@@H]1CCNC[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CNC[C@H]([C@@H]1O)O

IUPAC InChI

InChI=1S/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/t4-,5-/m1/s1

IUPAC InChI key

IZXWMVPZODQBRB-RFZPGFLSSA-N
XIF

wwPDB Information

Atom count

19 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned