Chemical Components in the PDB

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7UW : Summary

Code

7UW

One-letter code

X

Molecule name

3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal

Formula

C15 H12 F3 N O2

Formal charge

0

Molecular weight

295.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1
SMILES OpenEye OEToolkits 2.0.7 c1cnc(cc1COc2c(cc(cc2F)F)CCC=O)F
Canonical SMILES CACTVS 3.385 Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnc(cc1COc2c(cc(cc2F)F)CCC=O)F

IUPAC InChI

InChI=1S/C15H12F3NO2/c16-12-7-11(2-1-5-20)15(13(17)8-12)21-9-10-3-4-19-14(18)6-10/h3-8H,1-2,9H2

IUPAC InChI key

YHBJEWHSFVXYAO-UHFFFAOYSA-N
7UW

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-27

Last modified at

2022-05-27

Status

Released

Obsoleted

Not Assigned