Chemical Components in the PDB

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1Y6 : Summary

Code

1Y6

One-letter code

X

Molecule name

4-fluorobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluorobenzoic acid
OpenEye OEToolkits 1.7.6 4-fluoranylbenzoic acid

Formula

C7 H5 F O2

Formal charge

0

Molecular weight

140.112 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(C(=O)O)cc1
SMILES CACTVS 3.385 OC(=O)c1ccc(F)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(F)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)O)F

IUPAC InChI

InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

IUPAC InChI key

BBYDXOIZLAWGSL-UHFFFAOYSA-N

Is part of

CTW
1Y6

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-31

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned