|
W2J : Summary
Code
|
W2J
|
One-letter code
|
X
|
Molecule name
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[(3R,5R)-5-methylpiperidin-3-yl]methanol
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Systematic names
|
|
Formula
|
C7 H15 N O
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Formal charge
|
0
|
Molecular weight
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129.2 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C1(CC(CO)CNC1)C |
SMILES
|
CACTVS |
3.385 |
C[CH]1CNC[CH](CO)C1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1CC(CNC1)CO |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H]1CNC[C@H](CO)C1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@@H]1C[C@H](CNC1)CO |
|
IUPAC InChI | InChI=1S/C7H15NO/c1-6-2-7(5-9)4-8-3-6/h6-9H,2-5H2,1H3/t6-,7-/m1/s1 |
IUPAC InChI key | SSKKCWRWVKPDIA-RNFRBKRXSA-N |
|
wwPDB Information |
Atom count
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24 (9 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
|
Is modified
|
No
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Standard parent
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Not Assigned
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Defined at
|
2020-09-24
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Last modified at
|
2021-01-08
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Status
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Released
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Obsoleted
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Not Assigned
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W2J : Atoms of Molecule
Total Number of Atoms: 24
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
R |
N |
N |
0 |
1.718 |
-0.711 |
0.352 |
2 |
C5 |
C |
C2 |
N |
N |
N |
0 |
1.929 |
-1.121 |
-1.107 |
3 |
C6 |
C |
C3 |
N |
N |
N |
0 |
0.29 |
-1.06 |
0.781 |
4 |
O |
O |
O1 |
N |
N |
N |
0 |
-3.055 |
0.089 |
-0.483 |
5 |
C |
C |
C4 |
N |
N |
N |
0 |
-2.128 |
-0.562 |
0.388 |
6 |
C1 |
C |
C5 |
R |
N |
N |
0 |
-0.7 |
-0.264 |
-0.074 |
7 |
C3 |
C |
C6 |
N |
N |
N |
0 |
1.934 |
0.797 |
0.496 |
8 |
N |
N |
N1 |
N |
N |
N |
0 |
0.964 |
1.514 |
-0.341 |
9 |
C2 |
C |
C7 |
N |
N |
N |
0 |
-0.413 |
1.231 |
0.082 |
10 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.428 |
-1.243 |
0.986 |
11 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.219 |
-0.589 |
-1.74 |
12 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.945 |
-0.873 |
-1.411 |
13 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.771 |
-2.195 |
-1.209 |
14 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.118 |
-2.127 |
0.639 |
15 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.153 |
-0.806 |
1.832 |
16 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.982 |
-0.056 |
-0.249 |
17 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.265 |
-0.194 |
1.405 |
18 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.3 |
-1.638 |
0.364 |
19 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.589 |
-0.549 |
-1.12 |
20 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.798 |
1.086 |
1.538 |
21 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.946 |
1.051 |
0.178 |
22 |
H13 |
H |
H13 |
N |
N |
N |
0 |
1.147 |
2.506 |
-0.338 |
23 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-1.107 |
1.8 |
-0.536 |
24 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.539 |
1.518 |
1.126 |
W2J : Chemical Bonds
Total Number of Bonds: 24
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C3 |
N |
C |
N |
sing |
1.47 |
N |
N |
2 |
C3 |
C4 |
C |
C |
sing |
1.53 |
N |
N |
3 |
O |
C |
O |
C |
sing |
1.43 |
N |
N |
4 |
N |
C2 |
N |
C |
sing |
1.47 |
N |
N |
5 |
C2 |
C1 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C1 |
C |
C |
C |
sing |
1.53 |
N |
N |
7 |
C1 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
8 |
C5 |
C4 |
C |
C |
sing |
1.53 |
N |
N |
9 |
C4 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
10 |
C4 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
11 |
C5 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
12 |
C5 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
13 |
C5 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C6 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
15 |
C6 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
16 |
O |
H7 |
O |
H |
sing |
0.97 |
N |
N |
17 |
C |
H8 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C |
H9 |
C |
H |
sing |
1.09 |
N |
N |
19 |
C1 |
H10 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C3 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
21 |
C3 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
22 |
N |
H13 |
N |
H |
sing |
1.01 |
N |
N |
23 |
C2 |
H15 |
C |
H |
sing |
1.09 |
N |
N |
24 |
C2 |
H16 |
C |
H |
sing |
1.09 |
N |
N |
W2J : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
W2J |
5s3u |
Bound ligand
|
1 |
1 |
|