Chemical Components in the PDB

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T4J : Summary

Code

T4J

One-letter code

X

Molecule name

N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(3-thiomorpholin-4-ylcarbonylphenyl)ethanamide

Formula

C13 H16 N2 O2 S

Formal charge

0

Molecular weight

264.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCSCC1)C(c2cccc(c2)NC(C)=O)=O
SMILES CACTVS 3.385 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2

IUPAC InChI

InChI=1S/C13H16N2O2S/c1-10(16)14-12-4-2-3-11(9-12)13(17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H,14,16)

IUPAC InChI key

GUMMRKWNILQOGK-UHFFFAOYSA-N
T4J

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned



T4J : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -1.882 -0.653 0.41
2 C4 C C1 N Y N 0 0.923 2.476 -0.466
3 C5 C C2 N Y N 0 -0.023 1.472 -0.411
4 C6 C C3 N Y N 0 0.365 0.163 -0.12
5 C7 C C4 N Y N 0 1.709 -0.125 0.115
6 C8 C C5 N N N 0 -0.646 -0.914 -0.06
7 C10 C C6 N N N 0 -3.231 1.362 0.079
8 N N N2 N N N 0 4.002 0.605 0.292
9 C C C7 N N N 0 5.907 -0.968 0.403
10 O O O1 N N N 0 3.772 -1.465 -0.473
11 C1 C C8 N N N 0 4.484 -0.628 0.042
12 C11 C C9 N N N 0 -4.035 -1.273 -0.572
13 C12 C C10 N N N 0 -2.906 -1.698 0.373
14 C2 C C11 N Y N 0 2.652 0.89 0.057
15 C3 C C12 N Y N 0 2.256 2.19 -0.233
16 C9 C C13 N N N 0 -2.183 0.67 0.959
17 O1 O O2 N N N 0 -0.363 -2.035 -0.436
18 S S S1 N N N 0 -4.713 0.313 0.001
19 H5 H H2 N N N 0 -1.062 1.7 -0.593
20 H4 H H1 N N N 0 0.622 3.487 -0.696
21 H6 H H3 N N N 0 2.015 -1.136 0.34
22 H9 H H4 N N N 0 -3.49 2.328 0.511
23 H10 H H5 N N N 0 -2.828 1.505 -0.923
24 H2 H H6 N N N 0 4.59 1.296 0.634
25 H H H7 N N N 0 5.94 -1.36 1.42
26 H15 H H8 N N N 0 6.287 -1.72 -0.288
27 H1 H H9 N N N 0 6.522 -0.071 0.339
28 H11 H H10 N N N 0 -3.643 -1.159 -1.582
29 H12 H H11 N N N 0 -4.821 -2.029 -0.568
30 H13 H H12 N N N 0 -2.464 -2.628 0.016
31 H14 H H13 N N N 0 -3.309 -1.848 1.375
32 H3 H H14 N N N 0 2.992 2.978 -0.282
33 H7 H H15 N N N 0 -2.572 0.564 1.971
34 H8 H H16 N N N 0 -1.273 1.27 0.98



T4J : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C C C sing 1.51 N N
2 C1 O C O doub 1.21 N N
3 N C1 N C sing 1.35 N N
4 C2 N C N sing 1.4 N N
5 C3 C2 C C doub 1.39 N Y
6 C4 C3 C C sing 1.38 N Y
7 C5 C4 C C doub 1.38 N Y
8 C6 C5 C C sing 1.4 N Y
9 C6 C7 C C doub 1.39 N Y
10 C7 C2 C C sing 1.39 N Y
11 C8 C6 C C sing 1.48 N N
12 O1 C8 O C doub 1.22 N N
13 C8 N1 C N sing 1.35 N N
14 N1 C9 N C sing 1.46 N N
15 C10 C9 C C sing 1.53 N N
16 S C10 S C sing 1.82 N N
17 C11 S C S sing 1.82 N N
18 C12 C11 C C sing 1.53 N N
19 N1 C12 N C sing 1.46 N N
20 C4 H4 C H sing 1.08 N N
21 C5 H5 C H sing 1.08 N N
22 C7 H6 C H sing 1.08 N N
23 C10 H9 C H sing 1.09 N N
24 C10 H10 C H sing 1.09 N N
25 N H2 N H sing 0.97 N N
26 C H C H sing 1.09 N N
27 C H15 C H sing 1.09 N N
28 C H1 C H sing 1.09 N N
29 C11 H11 C H sing 1.09 N N
30 C11 H12 C H sing 1.09 N N
31 C12 H13 C H sing 1.09 N N
32 C12 H14 C H sing 1.09 N N
33 C3 H3 C H sing 1.08 N N
34 C9 H7 C H sing 1.09 N N
35 C9 H8 C H sing 1.09 N N



T4J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
T4J 5rev Open in New Window Bound ligand 1 1