|
21B : Summary
Code
|
21B
|
One-letter code
|
X
|
Molecule name
|
Nortriptyline
|
Systematic names
|
|
Formula
|
C19 H21 N
|
Formal charge
|
0
|
Molecular weight
|
263.377 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c3cc2c(/C(c1c(cccc1)CC2)=C/CCNC)cc3 |
SMILES
|
CACTVS |
3.385 |
CNCCC=C1c2ccccc2CCc3ccccc13 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CNCCC=C1c2ccccc2CCc3c1cccc3 |
Canonical SMILES
|
CACTVS |
3.385 |
CNCCC=C1c2ccccc2CCc3ccccc13 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CNCCC=C1c2ccccc2CCc3c1cccc3 |
|
IUPAC InChI | InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 |
IUPAC InChI key | PHVGLTMQBUFIQQ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
41 (20 without Hydrogen)
|
Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-08-14
|
Last modified at
|
2021-03-13
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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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|
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21B : Atoms of Molecule
Total Number of Atoms: 41
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C16 |
C |
C16 |
N |
N |
N |
0 |
5.116 |
2.334 |
-1.111 |
2 |
N |
N |
N |
N |
N |
N |
0 |
4.354 |
1.444 |
-0.225 |
3 |
C15 |
C |
C15 |
N |
N |
N |
0 |
2.936 |
1.826 |
-0.187 |
4 |
C14 |
C |
C14 |
N |
N |
N |
0 |
2.177 |
0.879 |
0.744 |
5 |
C13 |
C |
C13 |
N |
N |
N |
0 |
0.722 |
1.271 |
0.782 |
6 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-0.223 |
0.359 |
0.528 |
7 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
0.161 |
-1.063 |
0.39 |
8 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
1.07 |
-1.552 |
1.342 |
9 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
1.466 |
-2.869 |
1.327 |
10 |
C |
C |
C |
N |
Y |
N |
0 |
0.953 |
-3.719 |
0.363 |
11 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-1.632 |
0.793 |
0.396 |
12 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-2.31 |
1.389 |
1.456 |
13 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-3.623 |
1.782 |
1.274 |
14 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-4.242 |
1.581 |
0.053 |
15 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-3.561 |
0.985 |
-0.994 |
16 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-2.246 |
0.586 |
-0.814 |
17 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-1.503 |
-0.079 |
-1.932 |
18 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-1.289 |
-1.551 |
-1.71 |
19 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-0.338 |
-1.902 |
-0.586 |
20 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
0.067 |
-3.241 |
-0.575 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
6.162 |
2.029 |
-1.12 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.711 |
2.274 |
-2.121 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
5.04 |
3.36 |
-0.749 |
24 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.462 |
0.48 |
-0.501 |
25 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.845 |
2.848 |
0.181 |
26 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.516 |
1.763 |
-1.191 |
27 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.269 |
-0.143 |
0.376 |
28 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.597 |
0.942 |
1.748 |
29 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.443 |
2.288 |
1.014 |
30 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.463 |
-0.886 |
2.095 |
31 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.171 |
-3.236 |
2.059 |
32 |
H13 |
H |
H13 |
N |
N |
N |
0 |
1.247 |
-4.758 |
0.347 |
33 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.818 |
1.541 |
2.405 |
34 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.166 |
2.245 |
2.085 |
35 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-5.267 |
1.892 |
-0.085 |
36 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-4.051 |
0.832 |
-1.944 |
37 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-2.065 |
0.058 |
-2.856 |
38 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.531 |
0.402 |
-2.04 |
39 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-2.256 |
-2.007 |
-1.496 |
40 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-0.906 |
-1.986 |
-2.633 |
41 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-0.325 |
-3.916 |
-1.321 |
21B : Chemical Bonds
Total Number of Bonds: 43
21B : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
21B |
4m48 |
Bound ligand
|
1 |
1 |
|