Chemical Components in the PDB

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0OL : Summary

Code

0OL

One-letter code

X

Molecule name

phenyl(piperidin-1-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 phenyl(piperidin-1-yl)methanone
OpenEye OEToolkits 1.7.6 phenyl(piperidin-1-yl)methanone

Formula

C12 H15 N O

Formal charge

0

Molecular weight

189.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1)N2CCCCC2
SMILES CACTVS 3.370 O=C(N1CCCCC1)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)N2CCCCC2
Canonical SMILES CACTVS 3.370 O=C(N1CCCCC1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)N2CCCCC2

IUPAC InChI

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

IUPAC InChI key

YXTROGRGRSPWKL-UHFFFAOYSA-N
0OL

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

2012-04-03

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned



0OL : 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 CAB C CAB N Y N 0 3.725 0.787 -0.22
2 CAC C CAC N Y N 0 2.892 1.184 0.812
3 CAD C CAD N Y N 0 3.329 -0.213 -1.09
4 CAE C CAE N Y N 0 1.661 0.585 0.978
5 CAF C CAF N Y N 0 2.101 -0.821 -0.934
6 CAG C CAG N N N 0 -3.425 1.173 -0.418
7 CAH C CAH N N N 0 -3.407 -0.35 -0.574
8 CAI C CAI N N N 0 -2.012 1.724 -0.618
9 CAJ C CAJ N N N 0 -2.495 -0.957 0.496
10 CAK C CAK N N N 0 -1.084 1.14 0.452
11 CAL C CAL N N N 0 -0.06 -1.076 0.279
12 CAM C CAM N Y N 0 1.256 -0.425 0.103
13 H1 H H1 N N N 0 -2.919 -0.776 1.484
14 H10 H H10 N N N 0 -1.393 1.493 1.436
15 H11 H H11 N N N 0 1.011 0.896 1.783
16 H12 H H12 N N N 0 3.206 1.966 1.487
17 H13 H H13 N N N 0 4.687 1.26 -0.346
18 H14 H H14 N N N 0 3.984 -0.518 -1.893
19 H15 H H15 N N N 0 1.796 -1.605 -1.612
20 H2 H H2 N N N 0 -2.402 -2.031 0.331
21 H3 H H3 N N N 0 -3.03 -0.61 -1.563
22 H4 H H4 N N N 0 -4.418 -0.74 -0.455
23 H5 H H5 N N N 0 -4.093 1.606 -1.163
24 H6 H H6 N N N 0 -3.778 1.431 0.58
25 H7 H H7 N N N 0 -1.648 1.445 -1.607
26 H8 H H8 N N N 0 -2.03 2.811 -0.531
27 H9 H H9 N N N 0 -0.058 1.451 0.256
28 NAN N NAN N N N 0 -1.172 -0.326 0.405
29 OAA O OAA N N N 0 -0.138 -2.289 0.311



0OL : 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 CAC CAB C C doub 1.38 N Y
2 CAC CAE C C sing 1.38 N Y
3 CAB CAD C C sing 1.38 N Y
4 CAE CAM C C doub 1.4 N Y
5 CAD CAF C C doub 1.38 N Y
6 CAM CAF C C sing 1.4 N Y
7 CAM CAL C C sing 1.48 N N
8 CAL OAA C O doub 1.22 N N
9 CAL NAN C N sing 1.35 N N
10 CAK NAN C N sing 1.47 N N
11 CAK CAI C C sing 1.53 N N
12 NAN CAJ N C sing 1.47 N N
13 CAI CAG C C sing 1.53 N N
14 CAJ CAH C C sing 1.53 N N
15 CAH CAG C C sing 1.53 N N
16 CAJ H1 C H sing 1.09 N N
17 CAJ H2 C H sing 1.09 N N
18 CAH H3 C H sing 1.09 N N
19 CAH H4 C H sing 1.09 N N
20 CAG H5 C H sing 1.09 N N
21 CAG H6 C H sing 1.09 N N
22 CAI H7 C H sing 1.09 N N
23 CAI H8 C H sing 1.09 N N
24 CAK H9 C H sing 1.09 N N
25 CAK H10 C H sing 1.09 N N
26 CAE H11 C H sing 1.08 N N
27 CAC H12 C H sing 1.08 N N
28 CAB H13 C H sing 1.08 N N
29 CAD H14 C H sing 1.08 N N
30 CAF H15 C H sing 1.08 N N



0OL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0OL 4eh4 Open in New Window Bound ligand 1 1