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



1Y6 : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CBH C CBH N N N 0 2.156 -0.064 -0.002
2 OAF O OAF N N N 0 2.742 -1.128 0.003
3 CBJ C CBJ N Y N 0 0.68 -0.035 -0.001
4 CAP C CAP N Y N 0 -0.045 -1.229 -0.001
5 CAN C CAN N Y N 0 -1.423 -1.195 -0.001
6 CBI C CBI N Y N 0 -2.089 0.021 -0.001
7 FAM F FAM N N N 0 -3.44 0.047 0.0
8 CAO C CAO N Y N 0 -1.375 1.209 -0.001
9 CAQ C CAQ N Y N 0 0.003 1.187 0.004
10 H26 H H26 N N N 0 0.473 -2.176 -0.001
11 H27 H H27 N N N 0 -1.984 -2.118 -0.001
12 H28 H H28 N N N 0 -1.899 2.153 -0.001
13 H29 H H29 N N N 0 0.559 2.114 0.009
14 OXT O OXT N N Y 0 2.853 1.089 -0.002
15 HXT H HXT N N Y 0 3.817 1.019 -0.002



1Y6 : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAF CBH O C doub 1.21 N N
2 CBH CBJ C C sing 1.48 N N
3 CBJ CAP C C doub 1.4 N Y
4 CBJ CAQ C C sing 1.4 N Y
5 CAP CAN C C sing 1.38 N Y
6 CAQ CAO C C doub 1.38 N Y
7 CAN CBI C C doub 1.39 N Y
8 CAO CBI C C sing 1.39 N Y
9 CBI FAM C F sing 1.35 N N
10 CAP H26 C H sing 1.08 N N
11 CAN H27 C H sing 1.08 N N
12 CAO H28 C H sing 1.08 N N
13 CAQ H29 C H sing 1.08 N N
14 CBH OXT C O sing 1.35 N N
15 OXT HXT O H sing 0.97 N N



1Y6 : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
1Y6 5fp5 Open in New Window Bound ligand 2 1
1Y6 7tzn Open in New Window Bound ligand 1 1
1Y6 8a19 Open in New Window Polymer component 1 1
1Y6 8a1a Open in New Window Polymer component 1 1
1Y6 4lqg Open in New Window Sub-component 1 1