Chemical Components in the PDB

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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

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine
OpenEye OEToolkits 1.5.0 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine

Formula

C26 H29 N O

Formal charge

0

Molecular weight

371.515 Da

SMILES

TypeProgramVersionDescriptor
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
CTX

wwPDB Information

Atom count

57 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-14

Last modified at

2021-03-01

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA CB C C sing 1.53 N N
2 CA HA1 C H sing 1.09 N N
3 CA HA2 C H sing 1.09 N N
4 CA HA3 C H sing 1.09 N N
5 CB C20 C C sing 1.51 N N
6 CB HB1 C H sing 1.09 N N
7 CB HB2 C H sing 1.09 N N
8 OL CA1 O C sing 1.43 N N
9 OL C1 O C sing 1.36 N N
10 CA1 CB1 C C sing 1.53 N N
11 CA1 HA11 C H sing 1.09 N N
12 CA1 HA12 C H sing 1.09 N N
13 CB1 NI C N sing 1.47 N N
14 CB1 HB11 C H sing 1.09 N N
15 CB1 HB12 C H sing 1.09 N N
16 C1 C2 C C doub 1.39 N Y
17 C1 C6 C C sing 1.39 N Y
18 C2 C3 C C sing 1.38 N Y
19 C2 H2 C H sing 1.08 N N
20 C3 C4 C C doub 1.4 N Y
21 C3 H3 C H sing 1.08 N N
22 C5 C6 C C doub 1.38 N Y
23 C5 C4 C C sing 1.4 N Y
24 C5 H5 C H sing 1.08 N N
25 C6 H6 C H sing 1.08 N N
26 C4 C7 C C sing 1.48 N N
27 C7 C8 C C sing 1.48 N N
28 C7 C20 C C doub 1.36 Z N
29 C8 C9 C C doub 1.39 N Y
30 C8 C13 C C sing 1.4 N Y
31 C9 C10 C C sing 1.38 N Y
32 C9 H9 C H sing 1.08 N N
33 C10 C11 C C doub 1.38 N Y
34 C10 H10 C H sing 1.08 N N
35 C11 C12 C C sing 1.38 N Y
36 C11 H11 C H sing 1.08 N N
37 C12 C13 C C doub 1.38 N Y
38 C12 H12 C H sing 1.08 N N
39 C13 H13 C H sing 1.08 N N
40 C14 C15 C C doub 1.38 N Y
41 C14 C19 C C sing 1.38 N Y
42 C14 H14 C H sing 1.08 N N
43 C15 C16 C C sing 1.38 N Y
44 C15 H15 C H sing 1.08 N N
45 C16 C17 C C doub 1.38 N Y
46 C16 H16 C H sing 1.08 N N
47 C17 C18 C C sing 1.4 N Y
48 C17 H17 C H sing 1.08 N N
49 C18 C19 C C doub 1.4 N Y
50 C18 C20 C C sing 1.47 N N
51 C19 H19 C H sing 1.08 N N
52 NI C21 N C sing 1.47 N N
53 NI C22 N C sing 1.47 N N
54 C21 H211 C H sing 1.09 N N
55 C21 H212 C H sing 1.09 N N
56 C21 H213 C H sing 1.09 N N
57 C22 H221 C H sing 1.09 N N
58 C22 H222 C H sing 1.09 N N
59 C22 H223 C H sing 1.09 N N



CTX : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
CTX 1ya4 Open in New Window Bound ligand 6 1
CTX 6ohu Open in New Window Bound ligand 3 1
CTX 6sxf Open in New Window Bound ligand 3 1