![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
3VW : Summary
Code ![](/pdbe/static/images/help.png)
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3VW
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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phenyl(piperidin-4-yl)methanone
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C12 H15 N O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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189.254 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(c1ccccc1)C2CCNCC2 |
SMILES
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CACTVS |
3.385 |
O=C(C1CCNCC1)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(cc1)C(=O)C2CCNCC2 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(C1CCNCC1)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(cc1)C(=O)C2CCNCC2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H15NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-5,11,13H,6-9H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DDRCHUGHUHZNKZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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29 (14 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2014-11-20
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Last modified at ![](/pdbe/static/images/help.png)
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2015-07-02
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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3VW : 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 |
CAI |
C |
C1 |
N |
N |
N |
0 |
1.542 |
-0.677 |
0.995 |
2 |
CAG |
C |
C2 |
N |
N |
N |
0 |
2.823 |
-1.452 |
0.677 |
3 |
NAK |
N |
N1 |
N |
N |
N |
0 |
3.872 |
-0.515 |
0.255 |
4 |
CAH |
C |
C3 |
N |
N |
N |
0 |
3.484 |
0.201 |
-0.966 |
5 |
CAJ |
C |
C4 |
N |
N |
N |
0 |
2.223 |
1.026 |
-0.698 |
6 |
CAN |
C |
C5 |
N |
N |
N |
0 |
1.094 |
0.093 |
-0.25 |
7 |
CAL |
C |
C6 |
N |
N |
N |
0 |
-0.132 |
0.906 |
0.073 |
8 |
OAA |
O |
O1 |
N |
N |
N |
0 |
-0.021 |
2.068 |
0.402 |
9 |
CAM |
C |
C7 |
N |
Y |
N |
0 |
-1.467 |
0.29 |
-0.01 |
10 |
CAE |
C |
C8 |
N |
Y |
N |
0 |
-2.608 |
1.041 |
0.29 |
11 |
CAC |
C |
C9 |
N |
Y |
N |
0 |
-3.854 |
0.457 |
0.209 |
12 |
CAB |
C |
C10 |
N |
Y |
N |
0 |
-3.977 |
-0.87 |
-0.166 |
13 |
CAD |
C |
C11 |
N |
Y |
N |
0 |
-2.853 |
-1.62 |
-0.464 |
14 |
CAF |
C |
C12 |
N |
Y |
N |
0 |
-1.6 |
-1.048 |
-0.394 |
15 |
H1 |
H |
H1 |
N |
N |
N |
0 |
0.76 |
-1.375 |
1.293 |
16 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.733 |
0.024 |
1.807 |
17 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.152 |
-1.99 |
1.566 |
18 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.628 |
-2.163 |
-0.126 |
19 |
H5 |
H |
H5 |
N |
N |
N |
0 |
4.753 |
-0.99 |
0.132 |
20 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.294 |
0.865 |
-1.271 |
21 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.286 |
-0.518 |
-1.761 |
22 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.425 |
1.754 |
0.088 |
23 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.927 |
1.545 |
-1.609 |
24 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.864 |
-0.611 |
-1.051 |
25 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.513 |
2.076 |
0.583 |
26 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.736 |
1.036 |
0.44 |
27 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-4.956 |
-1.322 |
-0.227 |
28 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-2.958 |
-2.653 |
-0.76 |
29 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.724 |
-1.635 |
-0.627 |
3VW : Chemical Bonds
Total Number of Bonds: 30
3VW : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
3VW |
4wye ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725340659353) |
Bound ligand
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2 |
1 |
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