Chemical Components in the PDB

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E2N : Summary

Code

E2N

One-letter code

X

Molecule name

1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid

Formula

C13 H11 F3 N2 O4

Formal charge

0

Molecular weight

316.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F

IUPAC InChI

InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)

IUPAC InChI key

ZOSMQYUVHWSYCZ-UHFFFAOYSA-N
E2N

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-14

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned