Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2D3 : Summary

Code

2D3

One-letter code

X

Molecule name

METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-isoxazol-5-yl-5-methyl-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 1.7.0 methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate

Formula

C9 H9 N3 O3

Formal charge

0

Molecular weight

207.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)c2c(nnc2c1oncc1)C
SMILES CACTVS 3.370 COC(=O)c1c(C)[nH]nc1c2oncc2
SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(n[nH]1)c2ccno2)C(=O)OC
Canonical SMILES CACTVS 3.370 COC(=O)c1c(C)[nH]nc1c2oncc2
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(n[nH]1)c2ccno2)C(=O)OC

IUPAC InChI

InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)

IUPAC InChI key

ATKIWUMRVKGZOO-UHFFFAOYSA-N
2D3

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-25

Last modified at

2011-06-10

Status

Released

Obsoleted

Not Assigned