Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5JN : Summary

Code

5JN

One-letter code

X

Molecule name

2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate
OpenEye OEToolkits 1.9.2 2-nitrooxyethyl 2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl]phenoxy]-2-methyl-propanoate

Formula

C22 H26 N2 O7

Formal charge

0

Molecular weight

430.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(C)cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C(OCCO[N+](=O)[O-])=O)C
SMILES CACTVS 3.385 Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)OCCO[N+]([O-])=O)cc2)c1
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)OCCO[N+](=O)[O-])C
Canonical SMILES CACTVS 3.385 Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)OCCO[N+]([O-])=O)cc2)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)OCCO[N+](=O)[O-])C

IUPAC InChI

InChI=1S/C22H26N2O7/c1-15-11-16(2)13-18(12-15)23-20(25)14-17-5-7-19(8-6-17)31-22(3,4)21(26)29-9-10-30-24(27)28/h5-8,11-13H,9-10,14H2,1-4H3,(H,23,25)

IUPAC InChI key

TVDZEGBJVSYGIU-UHFFFAOYSA-N
5JN

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-02

Last modified at

2015-10-09

Status

Released

Obsoleted

Not Assigned