Chemical Components in the PDB

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TV4 : Summary

Code

TV4

One-letter code

X

Molecule name

N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide
OpenEye OEToolkits 1.7.2 N-(6-azanyl-5-bromanyl-pyridin-3-yl)-2,6-bis(fluoranyl)-3-(propylsulfonylamino)benzamide

Formula

C15 H15 Br F2 N4 O3 S

Formal charge

0

Molecular weight

449.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc2cc(NC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F)cnc2N
SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2
SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc(c(nc2)N)Br)F
Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc(c(nc2)N)Br)F

IUPAC InChI

InChI=1S/C15H15BrF2N4O3S/c1-2-5-26(24,25)22-11-4-3-10(17)12(13(11)18)15(23)21-8-6-9(16)14(19)20-7-8/h3-4,6-7,22H,2,5H2,1H3,(H2,19,20)(H,21,23)

IUPAC InChI key

OJZKGEWGLIEDBZ-UHFFFAOYSA-N
TV4

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-20

Last modified at

2011-09-30

Status

Released

Obsoleted

Not Assigned



TV4 : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 4.672 2.379 0.535
2 C2 C C2 N Y N 0 5.343 1.238 0.541
3 C3 C C3 N Y N 0 4.713 0.041 0.214
4 C4 C C4 N Y N 0 3.371 0.055 -0.121
5 C5 C C5 N Y N 0 2.698 1.276 -0.117
6 C6 C C6 N Y N 0 3.391 2.428 0.221
7 N7 N N7 N N N 0 6.694 1.236 0.88
8 BR8 BR BR8 N N N 0 5.681 -1.584 0.225
9 N9 N N9 N N N 0 1.339 1.338 -0.449
10 C10 C C10 N N N 0 0.549 0.262 -0.261
11 O11 O O11 N N N 0 0.99 -0.726 0.295
12 C12 C C12 N Y N 0 -0.85 0.282 -0.729
13 C13 C C13 N Y N 0 -1.166 -0.158 -2.019
14 C14 C C14 N Y N 0 -2.478 -0.137 -2.453
15 C15 C C15 N Y N 0 -3.481 0.318 -1.617
16 C16 C C16 N Y N 0 -3.179 0.758 -0.335
17 C17 C C17 N Y N 0 -1.867 0.736 0.116
18 F18 F F18 N N N 0 -1.572 1.158 1.365
19 F19 F F19 N N N 0 -0.189 -0.604 -2.84
20 N20 N N20 N N N 0 -4.2 1.218 0.505
21 S21 S S21 N N N 0 -5.698 0.512 0.451
22 O22 O O22 N N N 0 -6.428 1.16 1.484
23 O23 O O23 N N N 0 -6.092 0.629 -0.909
24 C24 C C24 N N N 0 -5.395 -1.224 0.879
25 C25 C C25 N N N 0 -6.719 -1.992 0.864
26 C26 C C26 N N N 0 -6.464 -3.456 1.225
27 H4 H H4 N N N 0 2.857 -0.859 -0.38
28 H6 H H6 N N N 0 2.877 3.378 0.226
29 HN7 H HN7 N N N 0 7.138 2.067 1.109
30 HN7A H HN7A N N N 0 7.191 0.403 0.886
31 HN9 H HN9 N N N 0 0.966 2.155 -0.816
32 H14 H H14 N N N 0 -2.72 -0.478 -3.449
33 H15 H H15 N N N 0 -4.503 0.332 -1.964
34 HN20 H HN20 N N N 0 -4.031 1.95 1.118
35 H24 H H24 N N N 0 -4.712 -1.664 0.153
36 H24A H H24A N N N 0 -4.954 -1.282 1.874
37 H25 H H25 N N N 0 -7.402 -1.552 1.59
38 H25A H H25A N N N 0 -7.16 -1.934 -0.131
39 H26 H H26 N N N 0 -5.78 -3.896 0.498
40 H26A H H26A N N N 0 -6.022 -3.514 2.22
41 H26B H H26B N N N 0 -7.407 -4.003 1.214



TV4 : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 N1 C N doub 1.32 N Y
2 N1 C6 N C sing 1.32 N Y
3 N7 C2 N C sing 1.39 N N
4 C3 C2 C C sing 1.39 N Y
5 BR8 C3 BR C sing 1.89 N N
6 C3 C4 C C doub 1.38 N Y
7 C4 C5 C C sing 1.39 N Y
8 C4 H4 C H sing 1.08 N N
9 C5 C6 C C doub 1.39 N Y
10 C5 N9 C N sing 1.4 N N
11 C6 H6 C H sing 1.08 N N
12 N7 HN7 N H sing 0.97 N N
13 N7 HN7A N H sing 0.97 N N
14 N9 C10 N C sing 1.35 N N
15 N9 HN9 N H sing 0.97 N N
16 C10 C12 C C sing 1.48 N N
17 C10 O11 C O doub 1.22 N N
18 C13 C12 C C doub 1.4 N Y
19 C12 C17 C C sing 1.4 N Y
20 F19 C13 F C sing 1.35 N N
21 C13 C14 C C sing 1.38 N Y
22 C14 C15 C C doub 1.38 N Y
23 C14 H14 C H sing 1.08 N N
24 C15 C16 C C sing 1.39 N Y
25 C15 H15 C H sing 1.08 N N
26 C17 C16 C C doub 1.39 N Y
27 C16 N20 C N sing 1.4 N N
28 C17 F18 C F sing 1.35 N N
29 N20 S21 N S sing 1.66 N N
30 N20 HN20 N H sing 0.97 N N
31 O23 S21 O S doub 1.42 N N
32 C24 S21 C S sing 1.81 N N
33 S21 O22 S O doub 1.42 N N
34 C24 C25 C C sing 1.53 N N
35 C24 H24 C H sing 1.09 N N
36 C24 H24A C H sing 1.09 N N
37 C26 C25 C C sing 1.53 N N
38 C25 H25 C H sing 1.09 N N
39 C25 H25A C H sing 1.09 N N
40 C26 H26 C H sing 1.09 N N
41 C26 H26A C H sing 1.09 N N
42 C26 H26B C H sing 1.09 N N



TV4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
TV4 3tv4 Open in New Window Bound ligand 2 1