Chemical Components in the PDB

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6WG : Summary

Code

6WG

One-letter code

X

Molecule name

(2~{R})-2-phenylpiperidine-1-carbaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{R})-2-phenylpiperidine-1-carbaldehyde

Formula

C12 H15 N O

Formal charge

0

Molecular weight

189.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=CN1CCCC[CH]1c2ccccc2
SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)C2CCCCN2C=O
Canonical SMILES CACTVS 3.385 O=CN1CCCC[C@@H]1c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)[C@H]2CCCCN2C=O

IUPAC InChI

InChI=1S/C12H15NO/c14-10-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/t12-/m1/s1

IUPAC InChI key

MUZIXORETQNNBG-GFCCVEGCSA-N
6WG

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-11

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



6WG : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -1.005 0.424 -0.211
2 C7 C C2 R N N 0 0.447 0.703 -0.506
3 C6 C C3 N Y N 0 -3.31 0.541 -0.848
4 C9 C C4 N N N 0 2.502 1.872 0.299
5 C8 C C5 N N N 0 0.997 1.701 0.518
6 C1 C C6 N Y N 0 -3.668 -0.087 0.331
7 C2 C C7 N Y N 0 -2.695 -0.447 1.244
8 C3 C C8 N Y N 0 -1.363 -0.198 0.971
9 C5 C C9 N Y N 0 -1.979 0.797 -1.119
10 C10 C C10 N N N 0 3.206 0.53 0.507
11 C11 C C11 N N N 0 2.681 -0.482 -0.517
12 N1 N N1 N N N 0 1.216 -0.545 -0.411
13 C12 C C12 N N N 0 0.591 -1.725 -0.229
14 O1 O O1 N N N 0 1.241 -2.735 -0.054
15 H6 H H1 N N N 0 0.542 1.118 -1.509
16 H5 H H2 N N N 0 -4.07 0.832 -1.557
17 H10 H H3 N N N 0 2.683 2.224 -0.716
18 H9 H H4 N N N 0 2.891 2.6 1.011
19 H8 H H5 N N N 0 0.499 2.662 0.393
20 H7 H H6 N N N 0 0.816 1.325 1.525
21 H1 H H7 N N N 0 -4.708 -0.286 0.542
22 H2 H H8 N N N 0 -2.974 -0.938 2.165
23 H3 H H9 N N N 0 -0.602 -0.488 1.68
24 H4 H H10 N N N 0 -1.699 1.287 -2.039
25 H12 H H11 N N N 0 4.28 0.657 0.374
26 H11 H H12 N N N 0 3.005 0.166 1.515
27 H14 H H13 N N N 0 2.961 -0.164 -1.521
28 H13 H H14 N N N 0 3.107 -1.464 -0.312
29 H15 H H15 N N N 0 -0.487 -1.772 -0.239



6WG : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C1 C C doub 1.38 N Y
2 C2 C3 C C sing 1.38 N Y
3 C1 C6 C C sing 1.38 N Y
4 C3 C4 C C doub 1.38 N Y
5 C6 C5 C C doub 1.38 N Y
6 C4 C5 C C sing 1.38 N Y
7 C4 C7 C C sing 1.51 N N
8 O1 C12 O C doub 1.21 N N
9 C12 N1 C N sing 1.35 N N
10 N1 C7 N C sing 1.47 N N
11 N1 C11 N C sing 1.47 N N
12 C7 C8 C C sing 1.53 N N
13 C11 C10 C C sing 1.53 N N
14 C8 C9 C C sing 1.53 N N
15 C10 C9 C C sing 1.53 N N
16 C7 H6 C H sing 1.09 N N
17 C6 H5 C H sing 1.08 N N
18 C9 H10 C H sing 1.09 N N
19 C9 H9 C H sing 1.09 N N
20 C8 H8 C H sing 1.09 N N
21 C8 H7 C H sing 1.09 N N
22 C1 H1 C H sing 1.08 N N
23 C2 H2 C H sing 1.08 N N
24 C3 H3 C H sing 1.08 N N
25 C5 H4 C H sing 1.08 N N
26 C10 H12 C H sing 1.09 N N
27 C10 H11 C H sing 1.09 N N
28 C11 H14 C H sing 1.09 N N
29 C11 H13 C H sing 1.09 N N
30 C12 H15 C H sing 1.08 N N



6WG : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
6WG 5kre Open in New Window Bound ligand 1 1
6WG 6vhd Open in New Window Bound ligand 4 1
6WG 6vhe Open in New Window Bound ligand 4 1