Chemical Components in the PDB

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SKE : Summary

Code

SKE

One-letter code

X

Molecule name

4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.0 4-[[5-azanyl-1-(2,6-difluorophenyl)carbonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide

Formula

C15 H12 F2 N6 O3 S

Formal charge

0

Molecular weight

394.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(F)cccc1F)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
SMILES CACTVS 3.370 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
Canonical SMILES CACTVS 3.370 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F

IUPAC InChI

InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)

IUPAC InChI key

KDKUVYLMPJIGKA-UHFFFAOYSA-N
SKE

wwPDB Information

Atom count

39 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-19

Last modified at

2011-07-29

Status

Released

Obsoleted

Not Assigned



SKE : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 S S S N N N 0 -6.37 -0.013 -0.056
2 C1 C C1 N Y N 0 1.19 1.725 0.15
3 F1 F F1 N N N 0 4.472 0.305 -2.335
4 N1 N N1 N N N 0 1.291 3.095 0.266
5 O1 O O1 N N N 0 -7.056 -1.257 -0.036
6 C2 C C2 N Y N 0 0.356 -0.269 -0.054
7 F2 F F2 N N N 0 4.673 -0.214 2.399
8 N2 N N2 N Y N 0 0.074 1.036 0.046
9 O2 O O2 N N N 0 -6.584 0.977 -1.053
10 C3 C C3 N Y N 0 -1.949 -0.99 -0.155
11 N3 N N3 N N N 0 -0.584 -1.29 -0.18
12 O3 O O3 N N N 0 3.898 2.279 0.397
13 C4 C C4 N Y N 0 -2.855 -1.914 0.35
14 N4 N N4 N N N 0 -6.679 0.715 1.399
15 C5 C C5 N Y N 0 -4.202 -1.613 0.378
16 N5 N N5 N Y N 0 1.656 -0.434 -0.015
17 C6 C C6 N Y N 0 -4.65 -0.393 -0.095
18 N6 N N6 N Y N 0 2.228 0.841 0.117
19 C7 C C7 N Y N 0 -3.75 0.529 -0.598
20 C8 C C8 N Y N 0 -2.402 0.234 -0.629
21 C9 C C9 N N N 0 3.542 1.134 0.195
22 C10 C C10 N Y N 0 4.545 0.067 0.035
23 C11 C C11 N Y N 0 4.976 -0.309 -1.242
24 C12 C C12 N Y N 0 5.918 -1.311 -1.383
25 C13 C C13 N Y N 0 6.434 -1.941 -0.265
26 C14 C C14 N Y N 0 6.015 -1.576 1.001
27 C15 C C15 N Y N 0 5.078 -0.573 1.161
28 HN1 H HN1 N N N 0 2.164 3.513 0.333
29 HN1A H HN1A N N N 0 0.49 3.642 0.28
30 HN3 H HN3 N N N 0 -0.291 -2.208 -0.286
31 H4 H H4 N N N 0 -2.506 -2.867 0.719
32 HN4 H HN4 N N N 0 -7.311 0.316 2.017
33 HN4A H HN4A N N N 0 -6.227 1.541 1.634
34 H5 H H5 N N N 0 -4.907 -2.331 0.771
35 H7 H H7 N N N 0 -4.103 1.481 -0.967
36 H8 H H8 N N N 0 -1.699 0.956 -1.019
37 H12 H H12 N N N 0 6.251 -1.602 -2.368
38 H13 H H13 N N N 0 7.17 -2.724 -0.382
39 H14 H H14 N N N 0 6.423 -2.074 1.868



SKE : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 S C S sing 1.76 N N
2 O2 S O S doub 1.42 N N
3 S N4 S N sing 1.66 N N
4 S O1 S O doub 1.42 N N
5 N1 C1 N C sing 1.38 N N
6 C1 N6 C N sing 1.36 N Y
7 C1 N2 C N doub 1.32 N Y
8 C11 F1 C F sing 1.35 N N
9 N1 HN1 N H sing 0.97 N N
10 N1 HN1A N H sing 0.97 N N
11 N2 C2 N C sing 1.34 N Y
12 N5 C2 N C doub 1.31 N Y
13 C2 N3 C N sing 1.39 N N
14 F2 C15 F C sing 1.35 N N
15 N3 C3 N C sing 1.4 N N
16 C4 C3 C C doub 1.39 N Y
17 C3 C8 C C sing 1.39 N Y
18 N3 HN3 N H sing 0.97 N N
19 O3 C9 O C doub 1.22 N N
20 C4 C5 C C sing 1.38 N Y
21 C4 H4 C H sing 1.08 N N
22 N4 HN4 N H sing 0.97 N N
23 N4 HN4A N H sing 0.97 N N
24 C5 C6 C C doub 1.38 N Y
25 C5 H5 C H sing 1.08 N N
26 N6 N5 N N sing 1.4 N Y
27 C6 C7 C C sing 1.38 N Y
28 C9 N6 C N sing 1.35 N N
29 C8 C7 C C doub 1.38 N Y
30 C7 H7 C H sing 1.08 N N
31 C8 H8 C H sing 1.08 N N
32 C9 C10 C C sing 1.47 N N
33 C15 C10 C C doub 1.4 N Y
34 C10 C11 C C sing 1.4 N Y
35 C11 C12 C C doub 1.38 N Y
36 C13 C12 C C sing 1.38 N Y
37 C12 H12 C H sing 1.08 N N
38 C14 C13 C C doub 1.38 N Y
39 C13 H13 C H sing 1.08 N N
40 C15 C14 C C sing 1.38 N Y
41 C14 H14 C H sing 1.08 N N



SKE : Used in PDB Entries

Total Number of PDB Entries: 14
Ligand Code PDB Entry ID Type Total Distinct
SKE 3ama Open in New Window Bound ligand 1 1
SKE 4qmu Open in New Window Bound ligand 1 1
SKE 5dpv Open in New Window Bound ligand 1 1
SKE 5dr6 Open in New Window Bound ligand 1 1
SKE 5dr9 Open in New Window Bound ligand 1 1
SKE 5dt0 Open in New Window Bound ligand 1 1
SKE 5obr Open in New Window Bound ligand 1 1
SKE 5usy Open in New Window Bound ligand 2 1
SKE 5usz Open in New Window Bound ligand 1 1
SKE 5win Open in New Window Bound ligand 1 1
SKE 6drw Open in New Window Bound ligand 1 1
SKE 6p10 Open in New Window Bound ligand 1 1
SKE 6p11 Open in New Window Bound ligand 1 1
SKE 8b99 Open in New Window Bound ligand 1 1