Chemical Components in the PDB

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37D : Summary

Code

37D

One-letter code

X

Molecule name

methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 1.5.0 methyl 3-(furan-2-yl)-5-methyl-2H-pyrazole-4-carboxylate

Formula

C10 H10 N2 O3

Formal charge

0

Molecular weight

206.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)c2c(nnc2c1occc1)C
SMILES CACTVS 3.341 COC(=O)c1c(C)n[nH]c1c2occc2
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c([nH]n1)c2ccco2)C(=O)OC
Canonical SMILES CACTVS 3.341 COC(=O)c1c(C)n[nH]c1c2occc2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c([nH]n1)c2ccco2)C(=O)OC

IUPAC InChI

InChI=1S/C10H10N2O3/c1-6-8(10(13)14-2)9(12-11-6)7-4-3-5-15-7/h3-5H,1-2H3,(H,11,12)

IUPAC InChI key

QIPOGDVPLFLWHT-UHFFFAOYSA-N
37D

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned