Chemical Components in the PDB

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2TJ : Summary

Code

2TJ

One-letter code

X

Molecule name

4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
OpenEye OEToolkits 1.7.6 4-[(2S)-4-(6-azanylpyridin-3-yl)sulfonyl-2-prop-1-ynyl-piperazin-1-yl]-N-methyl-benzenesulfonamide

Formula

C19 H23 N5 O4 S2

Formal charge

0

Molecular weight

449.547 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=O)NC)CC3
SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3
SMILES OpenEye OEToolkits 1.7.6 CC#CC1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N
Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N

IUPAC InChI

InChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1

IUPAC InChI key

AZCZVIWSFGSHOZ-INIZCTEOSA-N
2TJ

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-29

Last modified at

2014-07-25

Status

Released

Obsoleted

Not Assigned



2TJ : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C11 N N N 0 -5.016 2.782 0.398
2 N3 N N3 N N N 0 -5.768 1.629 0.899
3 S2 S S2 N N N 0 -5.805 0.222 0.027
4 O3 O O3 N N N 0 -6.576 -0.7 0.784
5 O4 O O4 N N N 0 -6.12 0.586 -1.31
6 C16 C C16 N Y N 0 -4.162 -0.414 -0.006
7 C8 C C8 N Y N 0 -3.737 -1.28 0.985
8 C9 C C9 N Y N 0 -2.45 -1.78 0.963
9 C7 C C7 N Y N 0 -3.301 -0.051 -1.026
10 C6 C C6 N Y N 0 -2.013 -0.548 -1.055
11 C5 C C5 N Y N 0 -1.582 -1.413 -0.058
12 N1 N N1 N N N 0 -0.279 -1.917 -0.083
13 C2 C C2 S N N 0 0.462 -1.402 -1.242
14 C3 C C3 N N N 0 1.816 -2.113 -1.336
15 C17 C C17 N N N 0 0.677 0.046 -1.084
16 C18 C C18 N N N 0 0.85 1.2 -0.957
17 C19 C C19 N N N 0 1.065 2.648 -0.798
18 C1 C C1 N N N 0 0.424 -1.623 1.172
19 C4 C C4 N N N 0 1.776 -2.344 1.177
20 N2 N N2 N N N 0 2.506 -1.975 -0.045
21 S1 S S1 N N N 0 4.065 -1.42 0.03
22 O1 O O1 N N N 0 4.607 -1.91 1.249
23 O2 O O2 N N N 0 4.646 -1.682 -1.24
24 C10 C C10 N Y N 0 3.987 0.333 0.19
25 C12 C C12 N Y N 0 3.937 0.921 1.446
26 C13 C C13 N Y N 0 3.876 2.301 1.528
27 C14 C C14 N Y N 0 3.867 3.048 0.354
28 N5 N N5 N N N 0 3.807 4.435 0.422
29 N4 N N4 N Y N 0 3.915 2.449 -0.826
30 C15 C C15 N Y N 0 3.98 1.136 -0.933
31 H1 H H1 N N N 0 -3.965 2.511 0.292
32 H2 H H2 N N N 0 -5.414 3.083 -0.571
33 H3 H H3 N N N 0 -6.246 1.69 1.741
34 H6 H H6 N N N 0 -4.412 -1.564 1.779
35 H7 H H7 N N N 0 -2.119 -2.456 1.738
36 H8 H H8 N N N 0 -3.638 0.622 -1.801
37 H9 H H9 N N N 0 -1.342 -0.264 -1.852
38 H10 H H10 N N N 0 -0.111 -1.587 -2.151
39 H11 H H11 N N N 0 1.66 -3.169 -1.557
40 H12 H H12 N N N 0 2.415 -1.656 -2.123
41 H13 H H13 N N N 0 1.615 3.029 -1.658
42 H14 H H14 N N N 0 0.102 3.153 -0.729
43 H15 H H15 N N N 0 1.638 2.832 0.111
44 H16 H H16 N N N 0 0.584 -0.548 1.256
45 H17 H H17 N N N 0 -0.176 -1.969 2.015
46 H18 H H18 N N N 0 2.35 -2.039 2.052
47 H19 H H19 N N N 0 1.617 -3.422 1.198
48 H20 H H20 N N N 0 3.945 0.315 2.34
49 H21 H H21 N N N 0 3.836 2.791 2.489
50 H22 H H22 N N N 0 3.771 4.878 1.284
51 H23 H H23 N N N 0 3.8 4.96 -0.394
52 H24 H H24 N N N 0 4.023 0.683 -1.913
53 H25 H H25 N N N 0 -5.108 3.609 1.102



2TJ : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 N3 C N sing 1.46 N N
2 N3 S2 N S sing 1.66 N N
3 S2 O3 S O doub 1.42 N N
4 S2 O4 S O doub 1.42 N N
5 S2 C16 S C sing 1.76 N N
6 C16 C8 C C doub 1.38 N Y
7 C16 C7 C C sing 1.38 N Y
8 C8 C9 C C sing 1.38 N Y
9 C9 C5 C C doub 1.39 N Y
10 C7 C6 C C doub 1.38 N Y
11 C6 C5 C C sing 1.39 N Y
12 C5 N1 C N sing 1.4 N N
13 N1 C2 N C sing 1.47 N N
14 N1 C1 N C sing 1.47 N N
15 C2 C3 C C sing 1.53 N N
16 C2 C17 C C sing 1.47 N N
17 C3 N2 C N sing 1.47 N N
18 C17 C18 C C trip 1.17 N N
19 C18 C19 C C sing 1.47 N N
20 C1 C4 C C sing 1.53 N N
21 C4 N2 C N sing 1.47 N N
22 N2 S1 N S sing 1.66 N N
23 S1 O1 S O doub 1.42 N N
24 S1 O2 S O doub 1.42 N N
25 S1 C10 S C sing 1.76 N N
26 C10 C12 C C doub 1.39 N Y
27 C10 C15 C C sing 1.38 N Y
28 C12 C13 C C sing 1.38 N Y
29 C13 C14 C C doub 1.39 N Y
30 C14 N5 C N sing 1.39 N N
31 C14 N4 C N sing 1.32 N Y
32 N4 C15 N C doub 1.32 N Y
33 C11 H1 C H sing 1.09 N N
34 C11 H2 C H sing 1.09 N N
35 N3 H3 N H sing 0.97 N N
36 C8 H6 C H sing 1.08 N N
37 C9 H7 C H sing 1.08 N N
38 C7 H8 C H sing 1.08 N N
39 C6 H9 C H sing 1.08 N N
40 C2 H10 C H sing 1.09 N N
41 C3 H11 C H sing 1.09 N N
42 C3 H12 C H sing 1.09 N N
43 C19 H13 C H sing 1.09 N N
44 C19 H14 C H sing 1.09 N N
45 C19 H15 C H sing 1.09 N N
46 C1 H16 C H sing 1.09 N N
47 C1 H17 C H sing 1.09 N N
48 C4 H18 C H sing 1.09 N N
49 C4 H19 C H sing 1.09 N N
50 C12 H20 C H sing 1.08 N N
51 C13 H21 C H sing 1.08 N N
52 N5 H22 N H sing 0.97 N N
53 N5 H23 N H sing 0.97 N N
54 C15 H24 C H sing 1.08 N N
55 C11 H25 C H sing 1.09 N N



2TJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2TJ 4ohp Open in New Window Bound ligand 2 1