Chemical Components in the PDB

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FBB : Summary

Code

FBB

One-letter code

X

Molecule name

6-fluoro-1,3-benzothiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-fluoro-1,3-benzothiazol-2-amine
OpenEye OEToolkits 1.7.6 6-fluoranyl-1,3-benzothiazol-2-amine

Formula

C7 H5 F N2 S

Formal charge

0

Molecular weight

168.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc2nc(sc2c1)N
SMILES CACTVS 3.370 Nc1sc2cc(F)ccc2n1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)sc(n2)N
Canonical SMILES CACTVS 3.370 Nc1sc2cc(F)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)sc(n2)N

IUPAC InChI

InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)

IUPAC InChI key

CJLUXPZQUXVJNF-UHFFFAOYSA-N
FBB

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-28

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned



FBB : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F10 F F10 N N N 0 -3.689 0.632 0.0
2 C5 C C5 N Y N 0 -2.43 0.143 0.001
3 C6 C C6 N Y N 0 -2.217 -1.23 -0.003
4 C1 C C1 N Y N 0 -0.943 -1.738 -0.002
5 C4 C C4 N Y N 0 -1.354 1.006 0.001
6 C3 C C3 N Y N 0 -0.054 0.505 0.001
7 S9 S S9 N Y N 0 1.505 1.326 -0.001
8 C8 C C8 N Y N 0 2.336 -0.223 0.0
9 N11 N N11 N N N 0 3.707 -0.382 -0.001
10 N7 N N7 N Y N 0 1.484 -1.19 0.002
11 C2 C C2 N Y N 0 0.172 -0.874 0.004
12 H1 H H1 N N N 0 -3.062 -1.902 -0.006
13 H2 H H2 N N N 0 -0.792 -2.808 -0.004
14 H3 H H3 N N N 0 -1.52 2.073 0.0
15 H4 H H4 N N N 0 4.286 0.397 -0.002
16 H5 H H5 N N N 0 4.093 -1.272 0.0



FBB : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F10 C5 F C sing 1.35 N N
2 C5 C4 C C doub 1.38 N Y
3 C5 C6 C C sing 1.39 N Y
4 C4 C3 C C sing 1.39 N Y
5 C6 C1 C C doub 1.37 N Y
6 C3 S9 C S sing 1.76 N Y
7 C3 C2 C C doub 1.4 N Y
8 S9 C8 S C sing 1.76 N Y
9 C1 C2 C C sing 1.41 N Y
10 C2 N7 C N sing 1.35 N Y
11 C8 N7 C N doub 1.29 N Y
12 C8 N11 C N sing 1.38 N N
13 C6 H1 C H sing 1.08 N N
14 C1 H2 C H sing 1.08 N N
15 C4 H3 C H sing 1.08 N N
16 N11 H4 N H sing 0.97 N N
17 N11 H5 N H sing 0.97 N N



FBB : Used in PDB Entries

Total Number of PDB Entries: 8
Ligand Code PDB Entry ID Type Total Distinct
FBB 3vq9 Open in New Window Bound ligand 1 1
FBB 5ph1 Open in New Window Bound ligand 1 1
FBB 5rur Open in New Window Bound ligand 1 1
FBB 6qod Open in New Window Bound ligand 2 1
FBB 7fyh Open in New Window Bound ligand 1 1
FBB 7g03 Open in New Window Bound ligand 1 1
FBB 7h9a Open in New Window Bound ligand 4 1
FBB 8rf5 Open in New Window Bound ligand 1 1