Chemical Components in the PDB

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DEE : Summary

Code

DEE

One-letter code

X

Molecule name

3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 1.5.0 ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

Formula

C8 H12 N2 O2

Formal charge

0

Molecular weight

168.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)c1c(nnc1C)C
SMILES CACTVS 3.341 CCOC(=O)c1c(C)[nH]nc1C
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c([nH]nc1C)C
Canonical SMILES CACTVS 3.341 CCOC(=O)c1c(C)[nH]nc1C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c([nH]nc1C)C

IUPAC InChI

InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)

IUPAC InChI key

BCKARVLFIJPHQU-UHFFFAOYSA-N
DEE

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned