Chemical Components in the PDB

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U9W : Summary

Code

U9W

One-letter code

X

Molecule name

~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide

Formula

C13 H17 Cl N2 O

Formal charge

0

Molecular weight

252.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.7 CC1CCN(CC1)C(=O)Nc2ccc(cc2)Cl
Canonical SMILES CACTVS 3.385 CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1CCN(CC1)C(=O)Nc2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C13H17ClN2O/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)

IUPAC InChI key

WMWBLCFXKIUSDK-UHFFFAOYSA-N
U9W

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-09

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned



U9W : 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 C4 C C1 N N N 0 -2.768 1.292 0.312
2 C5 C C2 N N N 0 -0.906 -0.297 0.324
3 C6 C C3 N Y N 0 1.319 0.487 0.01
4 C11 C C4 N Y N 0 1.795 -0.716 -0.495
5 C7 C C5 N Y N 0 2.213 1.458 0.442
6 C8 C C6 N Y N 0 3.572 1.223 0.373
7 C9 C C7 N Y N 0 4.044 0.021 -0.126
8 C10 C C8 N Y N 0 3.155 -0.946 -0.562
9 C12 C C9 N N N 0 -3.113 -1.119 0.992
10 C13 C C10 N N N 0 -4.305 -1.204 0.034
11 N1 N N1 N N N 0 -2.214 -0.05 0.535
12 N2 N N2 N N N 0 -0.059 0.723 0.079
13 C3 C C11 N N N 0 -3.964 1.18 -0.639
14 C1 C C12 N N N 0 -6.18 0.082 -1.003
15 C2 C C13 N N N 0 -4.967 0.171 -0.073
16 O1 O O1 N N N 0 -0.489 -1.439 0.356
17 CL1 CL CL1 N N N 0 5.753 -0.271 -0.212
18 H1 H H1 N N N 0 -3.095 1.715 1.262
19 H2 H H2 N N N 0 -2.008 1.934 -0.132
20 H3 H H3 N N N 0 1.102 -1.471 -0.834
21 H4 H H4 N N N 0 1.846 2.396 0.831
22 H5 H H5 N N N 0 4.268 1.978 0.708
23 H6 H H6 N N N 0 3.525 -1.881 -0.954
24 H7 H H7 N N N 0 -3.467 -0.893 1.997
25 H8 H H8 N N N 0 -2.579 -2.069 0.996
26 H9 H H9 N N N 0 -3.959 -1.519 -0.951
27 H10 H H10 N N N 0 -5.027 -1.927 0.414
28 H11 H H11 N N N 0 -0.405 1.62 -0.051
29 H12 H H12 N N N 0 -4.444 2.154 -0.737
30 H13 H H13 N N N 0 -3.621 0.843 -1.617
31 H14 H H14 N N N 0 -6.894 -0.635 -0.6
32 H15 H H15 N N N 0 -6.651 1.062 -1.079
33 H16 H H16 N N N 0 -5.856 -0.244 -1.992
34 H17 H H17 N N N 0 -5.291 0.497 0.915



U9W : 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 CL1 C9 CL C sing 1.74 N N
2 C10 C11 C C doub 1.38 N Y
3 C10 C9 C C sing 1.38 N Y
4 C11 C6 C C sing 1.39 N Y
5 C9 C8 C C doub 1.38 N Y
6 O1 C5 O C doub 1.22 N N
7 C6 N2 C N sing 1.4 N N
8 C6 C7 C C doub 1.39 N Y
9 C5 N2 C N sing 1.35 N N
10 C5 N1 C N sing 1.35 N N
11 C8 C7 C C sing 1.38 N Y
12 C12 N1 C N sing 1.47 N N
13 C12 C13 C C sing 1.53 N N
14 N1 C4 N C sing 1.47 N N
15 C13 C2 C C sing 1.53 N N
16 C4 C3 C C sing 1.53 N N
17 C2 C3 C C sing 1.53 N N
18 C2 C1 C C sing 1.53 N N
19 C4 H1 C H sing 1.09 N N
20 C4 H2 C H sing 1.09 N N
21 C11 H3 C H sing 1.08 N N
22 C7 H4 C H sing 1.08 N N
23 C8 H5 C H sing 1.08 N N
24 C10 H6 C H sing 1.08 N N
25 C12 H7 C H sing 1.09 N N
26 C12 H8 C H sing 1.09 N N
27 C13 H9 C H sing 1.09 N N
28 C13 H10 C H sing 1.09 N N
29 N2 H11 N H sing 0.97 N N
30 C3 H12 C H sing 1.09 N N
31 C3 H13 C H sing 1.09 N N
32 C1 H14 C H sing 1.09 N N
33 C1 H15 C H sing 1.09 N N
34 C1 H16 C H sing 1.09 N N
35 C2 H17 C H sing 1.09 N N



U9W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
U9W 7ngg Open in New Window Bound ligand 1 1