Chemical Components in the PDB

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8KB : Summary

Code

8KB

One-letter code

X

Molecule name

(6~{R})-1,4-oxazepan-6-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (6~{R})-1,4-oxazepan-6-ol

Formula

C5 H11 N O2

Formal charge

0

Molecular weight

117.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CNCCOC1
SMILES OpenEye OEToolkits 2.0.6 C1COCC(CN1)O
Canonical SMILES CACTVS 3.385 O[C@@H]1CNCCOC1
Canonical SMILES OpenEye OEToolkits 2.0.6 C1COC[C@@H](CN1)O

IUPAC InChI

InChI=1S/C5H11NO2/c7-5-3-6-1-2-8-4-5/h5-7H,1-4H2/t5-/m1/s1

IUPAC InChI key

AJQUDIYIICBQDR-RXMQYKEDSA-N
8KB

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

2017-02-09

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned