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JET : Summary

Code

JET

One-letter code

X

Molecule name

[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate

Formula

C14 H14 N2 O5

Formal charge

0

Molecular weight

290.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1
SMILES OpenEye OEToolkits 2.0.7 COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2
Canonical SMILES CACTVS 3.385 COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2

IUPAC InChI

InChI=1S/C14H14N2O5/c1-19-13(17)9-20-12-4-2-3-10(5-12)8-21-14(18)11-6-15-16-7-11/h2-7H,8-9H2,1H3,(H,15,16)

IUPAC InChI key

HARZTHMZNXIIKQ-UHFFFAOYSA-N
JET

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-19

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned