Chemical Components in the PDB

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T8S : Summary

Code

T8S

One-letter code

X

Molecule name

1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
OpenEye OEToolkits 2.0.7 1-ethanoyl-~{N}-methyl-~{N}-propan-2-yl-piperidine-4-carboxamide

Formula

C12 H22 N2 O2

Formal charge

0

Molecular weight

226.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCC(C(N(C(C)C)C)=O)CC1)C(=O)C
SMILES CACTVS 3.385 CC(C)N(C)C(=O)C1CCN(CC1)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)N(C)C(=O)C1CCN(CC1)C(=O)C
Canonical SMILES CACTVS 3.385 CC(C)N(C)C(=O)C1CCN(CC1)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)N(C)C(=O)C1CCN(CC1)C(=O)C

IUPAC InChI

InChI=1S/C12H22N2O2/c1-9(2)13(4)12(16)11-5-7-14(8-6-11)10(3)15/h9,11H,5-8H2,1-4H3

IUPAC InChI key

CELKOAKJTFSHIV-UHFFFAOYSA-N
T8S

wwPDB Information

Atom count

38 (16 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



T8S : Atoms of Molecule

Total Number of Atoms: 38
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 -2.682 0.136 -0.321
2 C4 C C1 N N N 0 1.449 -0.698 0.073
3 C5 C C2 N N N 0 0.09 -0.396 -0.503
4 C6 C C3 N N N 0 -0.888 -1.505 -0.108
5 C7 C C4 N N N 0 -2.26 -1.213 -0.724
6 C8 C C5 N N N 0 -1.775 1.264 -0.572
7 C10 C C6 N N N 0 -3.881 0.335 0.263
8 N N N2 N N N 0 2.477 0.147 -0.147
9 C C C7 N N N 0 4.816 -0.276 -0.722
10 O O O1 N N N 0 1.619 -1.7 0.735
11 C1 C C8 N N N 0 3.799 -0.146 0.413
12 C11 C C9 N N N 0 -4.853 -0.809 0.397
13 C2 C C10 N N N 0 4.22 0.989 1.348
14 C3 C C11 N N N 0 2.272 1.357 -0.946
15 C9 C C12 N N N 0 -0.409 0.944 0.042
16 O1 O O2 N N N 0 -4.177 1.434 0.68
17 H10 H H1 N N N 0 0.159 -0.343 -1.589
18 H11 H H2 N N N 0 -0.521 -2.463 -0.476
19 H12 H H3 N N N 0 -0.977 -1.542 0.978
20 H13 H H4 N N N 0 -2.985 -1.945 -0.366
21 H14 H H5 N N N 0 -2.192 -1.265 -1.81
22 H15 H H6 N N N 0 -1.667 1.414 -1.646
23 H16 H H7 N N N 0 -2.18 2.167 -0.114
24 H2 H H8 N N N 0 4.857 0.659 -1.282
25 H1 H H9 N N N 0 5.799 -0.494 -0.306
26 H H H10 N N N 0 4.516 -1.085 -1.388
27 H3 H H11 N N N 0 3.757 -1.081 0.972
28 H21 H H12 N N N 0 -4.738 -1.271 1.378
29 H19 H H13 N N N 0 -5.871 -0.435 0.288
30 H20 H H14 N N N 0 -4.653 -1.549 -0.378
31 H4 H H15 N N N 0 4.261 1.924 0.789
32 H5 H H16 N N N 0 3.495 1.082 2.157
33 H6 H H17 N N N 0 5.203 0.771 1.764
34 H9 H H18 N N N 0 1.976 2.178 -0.293
35 H8 H H19 N N N 0 3.199 1.617 -1.457
36 H7 H H20 N N N 0 1.488 1.178 -1.682
37 H17 H H21 N N N 0 -0.502 0.884 1.126
38 H18 H H22 N N N 0 0.3 1.73 -0.22



T8S : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C C C sing 1.53 N N
2 C1 C2 C C sing 1.53 N N
3 N C1 N C sing 1.47 N N
4 N C3 N C sing 1.46 N N
5 C4 N C N sing 1.35 N N
6 C4 O C O doub 1.21 N N
7 C5 C4 C C sing 1.51 N N
8 C6 C5 C C sing 1.53 N N
9 C7 C6 C C sing 1.53 N N
10 N1 C7 N C sing 1.47 N N
11 N1 C8 N C sing 1.47 N N
12 C8 C9 C C sing 1.53 N N
13 C9 C5 C C sing 1.53 N N
14 C10 N1 C N sing 1.35 N N
15 C10 O1 C O doub 1.21 N N
16 C11 C10 C C sing 1.51 N N
17 C5 H10 C H sing 1.09 N N
18 C6 H11 C H sing 1.09 N N
19 C6 H12 C H sing 1.09 N N
20 C7 H13 C H sing 1.09 N N
21 C7 H14 C H sing 1.09 N N
22 C8 H15 C H sing 1.09 N N
23 C8 H16 C H sing 1.09 N N
24 C H2 C H sing 1.09 N N
25 C H1 C H sing 1.09 N N
26 C H C H sing 1.09 N N
27 C1 H3 C H sing 1.09 N N
28 C11 H21 C H sing 1.09 N N
29 C11 H19 C H sing 1.09 N N
30 C11 H20 C H sing 1.09 N N
31 C2 H4 C H sing 1.09 N N
32 C2 H5 C H sing 1.09 N N
33 C2 H6 C H sing 1.09 N N
34 C3 H9 C H sing 1.09 N N
35 C3 H8 C H sing 1.09 N N
36 C3 H7 C H sing 1.09 N N
37 C9 H17 C H sing 1.09 N N
38 C9 H18 C H sing 1.09 N N



T8S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
T8S 5rfy Open in New Window Bound ligand 1 1