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A1IF1 : Summary

Code

A1IF1

One-letter code

X

Molecule name

(5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate

Formula

C14 H11 Cl F N O3

Formal charge

0

Molecular weight

295.693 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl
Canonical SMILES CACTVS 3.385 CCOc1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl

IUPAC InChI

InChI=1S/C14H11ClFNO3/c1-2-19-10-3-4-12(13(16)6-10)14(18)20-11-5-9(15)7-17-8-11/h3-8H,2H2,1H3

IUPAC InChI key

YZLWOCVNTNMLKO-UHFFFAOYSA-N
A1IF1

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-06-27

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned