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9NT : Summary

Code

9NT

One-letter code

X

Molecule name

~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide

Formula

C14 H19 N2 O3

Formal charge

1

Molecular weight

263.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2
Canonical SMILES CACTVS 3.385 O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2

IUPAC InChI

InChI=1S/C14H18N2O3/c17-14(9-16-6-2-1-3-7-16)15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,1-3,6-7,9-10H2,(H,15,17)/p+1

IUPAC InChI key

KUAQEDPYOBHGFT-UHFFFAOYSA-O
9NT

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-13

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned