Chemical Components in the PDB

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9TZ : Summary

Code

9TZ

One-letter code

X

Molecule name

5-fluoranyl-2-methyl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-fluoranyl-2-methyl-benzoic acid

Formula

C8 H7 F O2

Formal charge

0

Molecular weight

154.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(F)cc1C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1C(=O)O)F
Canonical SMILES CACTVS 3.385 Cc1ccc(F)cc1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1C(=O)O)F

IUPAC InChI

InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)

IUPAC InChI key

JVBLXLBINTYFPR-UHFFFAOYSA-N
9TZ

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-12

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned