Chemical Components in the PDB

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FF3 : Summary

Code

FF3

One-letter code

X

Molecule name

1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide
OpenEye OEToolkits 1.5.0 (5-amino-1,3,4-thiadiazol-2-yl)-difluoro-methanesulfonamide

Formula

C3 H4 F2 N4 O2 S2

Formal charge

0

Molecular weight

230.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N)C(F)(F)c1nnc(s1)N
SMILES CACTVS 3.341 Nc1sc(nn1)C(F)(F)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 c1(nnc(s1)N)C(F)(F)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 Nc1sc(nn1)C(F)(F)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1(nnc(s1)N)C(F)(F)S(=O)(=O)N

IUPAC InChI

InChI=1S/C3H4F2N4O2S2/c4-3(5,13(7,10)11)1-8-9-2(6)12-1/h(H2,6,9)(H2,7,10,11)

IUPAC InChI key

XGFIHSGMBUMCQS-UHFFFAOYSA-N
FF3

wwPDB Information

Atom count

17 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



FF3 : Atoms of Molecule

Total Number of Atoms: 17
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N4 N N4 N N N 0 4.55 -0.579 0.0010
2 C1 C C1 N Y N 0 3.17 -0.435 0.0010
3 S1 S S1 N Y N 0 2.166 1.048 0.0
4 N1 N N1 N Y N 0 2.216 -1.356 -0.0030
5 N2 N N2 N Y N 0 0.993 -1.047 0.0010
6 C2 C C2 N Y N 0 0.586 0.206 0.0
7 C3 C C3 N N N 0 -0.812 0.77 0.0
8 F1 F F1 N N N 0 -0.997 1.556 1.142
9 F2 F F2 N N N 0 -0.997 1.556 -1.143
10 S2 S S2 N N N 0 -2.012 -0.59 0.0
11 O1 O O1 N N N 0 -2.024 -1.277 1.244
12 O2 O O2 N N N 0 -2.024 -1.278 -1.243
13 N3 N N3 N N N 0 -3.471 0.195 0.0
14 HN41 H 1HN4 N N N 0 5.119 0.207 0.0
15 HN42 H 2HN4 N N N 0 4.945 -1.464 0.0060
16 HN31 H 1HN3 N N N 0 -3.5 1.164 0.0
17 HN32 H 2HN3 N N N 0 -4.296 -0.315 0.0



FF3 : 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 N4 C1 N C sing 1.39 N N
2 N4 HN41 N H sing 0.97 N N
3 N4 HN42 N H sing 0.97 N N
4 C1 S1 C S sing 1.79 N Y
5 C1 N1 C N doub 1.33 N Y
6 S1 C2 S C sing 1.79 N Y
7 N1 N2 N N sing 1.26 N Y
8 N2 C2 N C doub 1.32 N Y
9 C2 C3 C C sing 1.51 N N
10 C3 F1 C F sing 1.4 N N
11 C3 F2 C F sing 1.4 N N
12 C3 S2 C S sing 1.81 N N
13 S2 O1 S O doub 1.42 N N
14 S2 O2 S O doub 1.42 N N
15 S2 N3 S N sing 1.66 N N
16 N3 HN31 N H sing 0.97 N N
17 N3 HN32 N H sing 0.97 N N



FF3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FF3 2eu3 Open in New Window Bound ligand 1 1