Chemical Components in the PDB

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D2Z : Summary

Code

D2Z

One-letter code

X

Molecule name

2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium

Formula

C20 H25 N2 O4

Formal charge

1

Molecular weight

357.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2COc3ccccc3O2
SMILES OpenEye OEToolkits 2.0.6 C[NH+](C)CCOc1ccc(cc1)C(=O)NCC2COc3ccccc3O2
Canonical SMILES CACTVS 3.385 C[NH+](C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3ccccc3O2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[NH+](C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3ccccc3O2

IUPAC InChI

InChI=1S/C20H24N2O4/c1-22(2)11-12-24-16-9-7-15(8-10-16)20(23)21-13-17-14-25-18-5-3-4-6-19(18)26-17/h3-10,17H,11-14H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1

IUPAC InChI key

NBQTZYRRRDQNKE-QGZVFWFLSA-O
D2Z

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-15

Last modified at

2018-08-17

Status

Released

Obsoleted

Not Assigned