Chemical Components in the PDB

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T4W : Summary

Code

T4W

One-letter code

X

Molecule name

2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide

Formula

C16 H14 N2 O S2

Formal charge

0

Molecular weight

314.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 SCCNC(=O)c1ccccc1Sc2ccccc2C#N
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCS
Canonical SMILES CACTVS 3.385 SCCNC(=O)c1ccccc1Sc2ccccc2C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCS

IUPAC InChI

InChI=1S/C16H14N2OS2/c17-11-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16(19)18-9-10-20/h1-8,20H,9-10H2,(H,18,19)

IUPAC InChI key

WBGJMSQTNYMXAQ-UHFFFAOYSA-N
T4W

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-15

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



T4W : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 4.092 -0.597 -0.083
2 C2 C C2 N N N 0 1.755 0.083 -0.194
3 C3 C C3 N Y N 0 0.707 1.12 -0.182
4 C4 C C4 N Y N 0 1.052 2.467 -0.048
5 C5 C C5 N Y N 0 0.068 3.431 -0.037
6 C6 C C6 N Y N 0 -1.266 3.072 -0.158
7 C7 C C7 N Y N 0 -1.623 1.747 -0.29
8 N N N1 N N N 0 3.05 0.433 -0.071
9 C C C8 N N N 0 5.464 0.063 0.071
10 O O O1 N N N 0 1.45 -1.088 -0.315
11 C10 C C9 N Y N 0 -3.599 -1.011 -1.596
12 C11 C C10 N Y N 0 -4.977 -0.976 -1.547
13 C12 C C11 N Y N 0 -5.633 -0.811 -0.338
14 C13 C C12 N Y N 0 -4.915 -0.681 0.831
15 C14 C C13 N Y N 0 -3.519 -0.715 0.799
16 C15 C C14 N N N 0 -2.767 -0.58 2.01
17 C8 C C15 N Y N 0 -0.645 0.76 -0.31
18 C9 C C16 N Y N 0 -2.858 -0.882 -0.428
19 N1 N N2 N N N 0 -2.17 -0.474 2.971
20 S S S1 N N N 0 6.753 -1.213 0.056
21 S1 S S2 N N N 0 -1.097 -0.934 -0.486
22 H1 H H1 N N N 0 3.927 -1.29 0.741
23 H2 H H2 N N N 0 4.055 -1.14 -1.028
24 H3 H H3 N N N 0 2.089 2.753 0.046
25 H4 H H4 N N N 0 0.337 4.472 0.066
26 H5 H H5 N N N 0 -2.03 3.836 -0.148
27 H6 H H6 N N N 0 -2.665 1.475 -0.383
28 H7 H H7 N N N 0 3.293 1.367 0.026
29 H8 H H8 N N N 0 5.628 0.756 -0.753
30 H9 H H9 N N N 0 5.501 0.606 1.016
31 H10 H H10 N N N 0 -3.096 -1.144 -2.542
32 H11 H H11 N N N 0 -5.549 -1.077 -2.458
33 H12 H H12 N N N 0 -6.712 -0.784 -0.311
34 H13 H H13 N N N 0 -5.431 -0.552 1.771
35 H14 H H14 N N N 0 7.885 -0.5 0.198



T4W : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C13 C C doub 1.38 N Y
2 C12 C11 C C sing 1.39 N Y
3 C13 C14 C C sing 1.4 N Y
4 C11 C10 C C doub 1.38 N Y
5 C14 C15 C C sing 1.43 N N
6 C14 C9 C C doub 1.4 N Y
7 O C2 O C doub 1.22 N N
8 C C1 C C sing 1.53 N N
9 C S C S sing 1.81 N N
10 C10 C9 C C sing 1.39 N Y
11 C15 N1 C N trip 1.14 N N
12 C9 S1 C S sing 1.76 N N
13 C1 N C N sing 1.47 N N
14 C2 N C N sing 1.35 N N
15 C2 C3 C C sing 1.47 N N
16 S1 C8 S C sing 1.76 N N
17 C3 C8 C C doub 1.4 N Y
18 C3 C4 C C sing 1.4 N Y
19 C8 C7 C C sing 1.39 N Y
20 C4 C5 C C doub 1.38 N Y
21 C7 C6 C C doub 1.38 N Y
22 C5 C6 C C sing 1.39 N Y
23 C1 H1 C H sing 1.09 N N
24 C1 H2 C H sing 1.09 N N
25 C4 H3 C H sing 1.08 N N
26 C5 H4 C H sing 1.08 N N
27 C6 H5 C H sing 1.08 N N
28 C7 H6 C H sing 1.08 N N
29 N H7 N H sing 0.97 N N
30 C H8 C H sing 1.09 N N
31 C H9 C H sing 1.09 N N
32 C10 H10 C H sing 1.08 N N
33 C11 H11 C H sing 1.08 N N
34 C12 H12 C H sing 1.08 N N
35 C13 H13 C H sing 1.08 N N
36 S H14 S H sing 1.35 N N



T4W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
T4W 7b9m Open in New Window Bound ligand 1 1