|
CTX : Summary
Code
|
CTX
|
One-letter code
|
X
|
Molecule name
|
(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE
|
Synonyms
|
TRANS FORM OF TAMOXIFEN
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Systematic names
|
|
Formula
|
C26 H29 N O
|
Formal charge
|
0
|
Molecular weight
|
371.515 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O(c1ccc(cc1)/C(c2ccccc2)=C(\c3ccccc3)CC)CCN(C)C |
SMILES
|
CACTVS |
3.341 |
CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCN(C)C)cc3 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3 |
Canonical SMILES
|
CACTVS |
3.341 |
CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3 |
|
IUPAC InChI | InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- |
IUPAC InChI key | NKANXQFJJICGDU-QPLCGJKRSA-N |
|
wwPDB Information |
Atom count
|
57 (28 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
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Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2005-01-14
|
Last modified at
|
2021-03-01
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Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
CTX : Atoms of Molecule
Total Number of Atoms: 57
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CA |
C |
CA |
N |
N |
N |
0 |
-4.529 |
-0.198 |
1.499 |
2 |
CB |
C |
CB |
N |
N |
N |
0 |
-4.17 |
-0.966 |
0.226 |
3 |
OL |
O |
OL |
N |
N |
N |
0 |
3.534 |
0.318 |
-0.834 |
4 |
CA1 |
C |
CA1 |
N |
N |
N |
0 |
4.114 |
-0.199 |
0.365 |
5 |
CB1 |
C |
CB1 |
N |
N |
N |
0 |
5.639 |
-0.204 |
0.233 |
6 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
2.187 |
0.299 |
-0.657 |
7 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
1.349 |
0.749 |
-1.67 |
8 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-0.018 |
0.731 |
-1.495 |
9 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.285 |
-0.186 |
0.719 |
10 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
1.651 |
-0.17 |
0.535 |
11 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-0.56 |
0.26 |
-0.298 |
12 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-2.027 |
0.238 |
-0.107 |
13 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-2.786 |
1.508 |
-0.065 |
14 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-2.572 |
2.418 |
0.97 |
15 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-3.284 |
3.6 |
1.003 |
16 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-4.207 |
3.883 |
0.013 |
17 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-4.425 |
2.984 |
-1.016 |
18 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-3.716 |
1.801 |
-1.064 |
19 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-1.144 |
-4.204 |
1.076 |
20 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-0.5 |
-4.583 |
-0.089 |
21 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-0.563 |
-3.781 |
-1.215 |
22 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-2.676 |
-0.944 |
0.031 |
23 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-1.272 |
-2.599 |
-1.186 |
24 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-1.921 |
-2.206 |
-0.011 |
25 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-1.853 |
-3.022 |
1.124 |
26 |
NI |
N |
NI |
N |
N |
N |
0 |
6.126 |
1.178 |
0.129 |
27 |
C21 |
C |
C21 |
N |
N |
N |
0 |
6.07 |
1.748 |
1.482 |
28 |
C22 |
C |
C22 |
N |
N |
N |
0 |
7.547 |
1.098 |
-0.237 |
29 |
HA1 |
H |
1HA |
N |
N |
N |
0 |
-4.189 |
0.834 |
1.409 |
30 |
HA2 |
H |
2HA |
N |
N |
N |
0 |
-5.61 |
-0.213 |
1.64 |
31 |
HA3 |
H |
3HA |
N |
N |
N |
0 |
-4.044 |
-0.666 |
2.356 |
32 |
HB1 |
H |
1HB |
N |
N |
N |
0 |
-4.509 |
-1.998 |
0.317 |
33 |
HB2 |
H |
2HB |
N |
N |
N |
0 |
-4.655 |
-0.498 |
-0.63 |
34 |
HA11 |
H |
1HA1 |
N |
N |
N |
0 |
3.826 |
0.429 |
1.209 |
35 |
HA12 |
H |
2HA1 |
N |
N |
N |
0 |
3.76 |
-1.216 |
0.531 |
36 |
HB11 |
H |
1HB1 |
N |
N |
N |
0 |
6.078 |
-0.68 |
1.109 |
37 |
HB12 |
H |
2HB1 |
N |
N |
N |
0 |
5.923 |
-0.758 |
-0.662 |
38 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.77 |
1.114 |
-2.595 |
39 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.668 |
1.08 |
-2.283 |
40 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.131 |
-0.551 |
1.647 |
41 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.305 |
-0.519 |
1.32 |
42 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.852 |
2.199 |
1.744 |
43 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.119 |
4.306 |
1.804 |
44 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.762 |
4.81 |
0.044 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-5.148 |
3.21 |
-1.785 |
46 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.886 |
1.101 |
-1.868 |
47 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.09 |
-4.835 |
1.951 |
48 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.054 |
-5.51 |
-0.119 |
49 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.057 |
-4.083 |
-2.12 |
50 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.32 |
-1.975 |
-2.066 |
51 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-2.354 |
-2.727 |
2.034 |
52 |
H211 |
H |
1H21 |
N |
N |
N |
0 |
6.424 |
2.778 |
1.456 |
53 |
H212 |
H |
2H21 |
N |
N |
N |
0 |
5.042 |
1.725 |
1.843 |
54 |
H213 |
H |
3H21 |
N |
N |
N |
0 |
6.703 |
1.162 |
2.149 |
55 |
H221 |
H |
1H22 |
N |
N |
N |
0 |
7.648 |
0.578 |
-1.19 |
56 |
H222 |
H |
2H22 |
N |
N |
N |
0 |
7.956 |
2.104 |
-0.327 |
57 |
H223 |
H |
3H22 |
N |
N |
N |
0 |
8.09 |
0.552 |
0.534 |
CTX : Chemical Bonds
Total Number of Bonds: 59
CTX : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
CTX |
1ya4 |
Bound ligand
|
6 |
1 |
CTX |
6ohu |
Bound ligand
|
3 |
1 |
CTX |
6sxf |
Bound ligand
|
3 |
1 |
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