Chemical Components in the PDB

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XDL : Summary

Code

XDL

One-letter code

X

Molecule name

XYLOSE-DERIVED ISOFAGOMINE LACTAM

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-hydroxypiperidin-2-one
OpenEye OEToolkits 1.5.0 (3S)-3-hydroxypiperidin-2-one

Formula

C5 H9 N O2

Formal charge

0

Molecular weight

115.13 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NCCCC1O
SMILES CACTVS 3.341 O[CH]1CCCNC1=O
SMILES OpenEye OEToolkits 1.5.0 C1CC(C(=O)NC1)O
Canonical SMILES CACTVS 3.341 O[C@H]1CCCNC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@@H](C(=O)NC1)O

IUPAC InChI

InChI=1S/C5H9NO2/c7-4-2-1-3-6-5(4)8/h4,7H,1-3H2,(H,6,8)/t4-/m0/s1

IUPAC InChI key

RYKLZUPYJFFNRR-BYPYZUCNSA-N
XDL

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned