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EM9 : Summary
Code ![](/pdbe/static/images/help.png)
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EM9
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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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N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
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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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C34 H54 Cl N O3
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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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560.25 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 |
C(CCCCCCCCCC(N(CCCC)C)=O)C1C3C(c2c(C1)cc(cc2)O)CCC4(C(O)C(Cl)CC34)C |
SMILES
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CACTVS |
3.385 |
CCCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)[CH](Cl)C[CH]4[CH]13 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CC(C(C4(CC3)C)O)Cl)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cl)C[C@H]4[C@H]13 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4C[C@H]([C@@H]([C@]4(CC3)C)O)Cl)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h16-17,22,24,28-30,32-33,37,39H,4-15,18-21,23H2,1-3H3/t24-,28-,29+,30-,32-,33+,34+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FQJIZXBCOKNLMR-FTAPQOLWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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93 (39 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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2018-06-21
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Last modified at ![](/pdbe/static/images/help.png)
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2018-09-07
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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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EM9 : Atoms of Molecule
Total Number of Atoms: 93
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAL |
C |
C1 |
N |
N |
N |
0 |
-2.86 |
-0.164 |
0.327 |
2 |
CAK |
C |
C2 |
R |
N |
N |
0 |
-4.079 |
-0.348 |
1.232 |
3 |
CAJ |
C |
C3 |
R |
N |
N |
0 |
-5.352 |
-0.008 |
0.457 |
4 |
CBD |
C |
C4 |
N |
N |
N |
0 |
-4.17 |
-1.805 |
1.686 |
5 |
CBE |
C |
C5 |
N |
Y |
N |
0 |
-4.566 |
-2.708 |
0.548 |
6 |
CBF |
C |
C6 |
N |
Y |
N |
0 |
-4.37 |
-4.073 |
0.71 |
7 |
CBG |
C |
C7 |
N |
Y |
N |
0 |
-4.721 |
-4.96 |
-0.292 |
8 |
OBH |
O |
O1 |
N |
N |
N |
0 |
-4.523 |
-6.294 |
-0.124 |
9 |
CBI |
C |
C8 |
N |
Y |
N |
0 |
-5.277 |
-4.481 |
-1.47 |
10 |
CBJ |
C |
C9 |
N |
Y |
N |
0 |
-5.467 |
-3.125 |
-1.632 |
11 |
CBK |
C |
C10 |
N |
Y |
N |
0 |
-5.108 |
-2.235 |
-0.629 |
12 |
CBL |
C |
C11 |
S |
N |
N |
0 |
-5.311 |
-0.768 |
-0.874 |
13 |
C49 |
C |
C12 |
N |
N |
N |
0 |
-6.553 |
-0.498 |
-1.71 |
14 |
CAB |
C |
C13 |
N |
N |
N |
0 |
-6.73 |
1.015 |
-1.946 |
15 |
CAC |
C |
C14 |
S |
N |
N |
0 |
-6.793 |
1.686 |
-0.59 |
16 |
CAD |
C |
C15 |
S |
N |
N |
0 |
-5.429 |
1.467 |
0.121 |
17 |
C9 |
C |
C16 |
N |
N |
N |
0 |
-7.901 |
1.047 |
0.248 |
18 |
CAH |
C |
C17 |
R |
N |
N |
0 |
-6.954 |
3.202 |
-0.58 |
19 |
OAI |
O |
O2 |
N |
N |
N |
0 |
-8.337 |
3.553 |
-0.493 |
20 |
CAF |
C |
C18 |
R |
N |
N |
0 |
-6.197 |
3.686 |
0.682 |
21 |
CL |
CL |
CL1 |
N |
N |
N |
0 |
-4.923 |
4.875 |
0.222 |
22 |
CAE |
C |
C19 |
N |
N |
N |
0 |
-5.546 |
2.424 |
1.312 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.9 |
-0.887 |
-0.488 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.86 |
0.846 |
-0.082 |
25 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.993 |
0.303 |
2.102 |
26 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-6.228 |
-0.312 |
1.031 |
27 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.2 |
-2.12 |
2.07 |
28 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.911 |
-1.886 |
2.481 |
29 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.938 |
-4.446 |
1.627 |
30 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-5.273 |
-6.756 |
0.274 |
31 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-5.558 |
-5.166 |
-2.256 |
32 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-5.9 |
-2.752 |
-2.549 |
33 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-4.454 |
-0.403 |
-1.441 |
34 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-6.457 |
-1.002 |
-2.671 |
35 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-7.428 |
-0.885 |
-1.188 |
36 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.882 |
1.402 |
-2.511 |
37 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-7.654 |
1.198 |
-2.494 |
38 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-4.605 |
1.751 |
-0.534 |
39 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-8.871 |
1.289 |
-0.186 |
40 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-7.769 |
-0.035 |
0.261 |
41 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-7.853 |
1.431 |
1.268 |
42 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-6.511 |
3.635 |
-1.477 |
43 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-8.502 |
4.505 |
-0.483 |
44 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-6.895 |
4.139 |
1.386 |
45 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-6.19 |
2.002 |
2.084 |
46 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-4.562 |
2.659 |
1.716 |
47 |
C1 |
C |
C20 |
N |
N |
N |
0 |
-1.583 |
-0.385 |
1.141 |
48 |
C2 |
C |
C21 |
N |
N |
N |
0 |
-0.363 |
-0.201 |
0.236 |
49 |
C3 |
C |
C22 |
N |
N |
N |
0 |
0.914 |
-0.422 |
1.05 |
50 |
C4 |
C |
C23 |
N |
N |
N |
0 |
2.134 |
-0.238 |
0.145 |
51 |
C5 |
C |
C24 |
N |
N |
N |
0 |
3.41 |
-0.458 |
0.958 |
52 |
C6 |
C |
C25 |
N |
N |
N |
0 |
4.63 |
-0.274 |
0.053 |
53 |
C7 |
C |
C26 |
N |
N |
N |
0 |
5.907 |
-0.495 |
0.867 |
54 |
C8 |
C |
C27 |
N |
N |
N |
0 |
7.127 |
-0.311 |
-0.038 |
55 |
C10 |
C |
C28 |
N |
N |
N |
0 |
8.403 |
-0.531 |
0.776 |
56 |
C11 |
C |
C29 |
N |
N |
N |
0 |
9.605 |
-0.35 |
-0.116 |
57 |
N1 |
N |
N1 |
N |
N |
N |
0 |
10.846 |
-0.497 |
0.388 |
58 |
O1 |
O |
O3 |
N |
N |
N |
0 |
9.455 |
-0.072 |
-1.287 |
59 |
C13 |
C |
C30 |
N |
N |
N |
0 |
12.014 |
-0.321 |
-0.479 |
60 |
C14 |
C |
C31 |
N |
N |
N |
0 |
12.453 |
1.144 |
-0.451 |
61 |
C15 |
C |
C32 |
N |
N |
N |
0 |
13.673 |
1.328 |
-1.356 |
62 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-1.583 |
-1.395 |
1.55 |
63 |
C16 |
C |
C33 |
N |
N |
N |
0 |
14.112 |
2.793 |
-1.329 |
64 |
C17 |
C |
C34 |
N |
N |
N |
0 |
11.028 |
-0.833 |
1.802 |
65 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.542 |
0.337 |
1.957 |
66 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-0.403 |
-0.923 |
-0.579 |
67 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-0.363 |
0.809 |
-0.173 |
68 |
H29 |
H |
H29 |
N |
N |
N |
0 |
0.954 |
0.301 |
1.865 |
69 |
H30 |
H |
H30 |
N |
N |
N |
0 |
0.914 |
-1.432 |
1.459 |
70 |
H31 |
H |
H31 |
N |
N |
N |
0 |
2.093 |
-0.96 |
-0.671 |
71 |
H32 |
H |
H32 |
N |
N |
N |
0 |
2.133 |
0.773 |
-0.265 |
72 |
H33 |
H |
H33 |
N |
N |
N |
0 |
3.451 |
0.264 |
1.774 |
73 |
H34 |
H |
H34 |
N |
N |
N |
0 |
3.41 |
-1.469 |
1.367 |
74 |
H35 |
H |
H35 |
N |
N |
N |
0 |
4.59 |
-0.997 |
-0.762 |
75 |
H36 |
H |
H36 |
N |
N |
N |
0 |
4.63 |
0.736 |
-0.356 |
76 |
H37 |
H |
H37 |
N |
N |
N |
0 |
5.947 |
0.228 |
1.682 |
77 |
H38 |
H |
H38 |
N |
N |
N |
0 |
5.907 |
-1.505 |
1.276 |
78 |
H39 |
H |
H39 |
N |
N |
N |
0 |
7.086 |
-1.033 |
-0.854 |
79 |
H40 |
H |
H40 |
N |
N |
N |
0 |
7.126 |
0.699 |
-0.447 |
80 |
H41 |
H |
H41 |
N |
N |
N |
0 |
8.444 |
0.191 |
1.591 |
81 |
H42 |
H |
H42 |
N |
N |
N |
0 |
8.403 |
-1.542 |
1.185 |
82 |
H43 |
H |
H43 |
N |
N |
N |
0 |
12.829 |
-0.951 |
-0.123 |
83 |
H44 |
H |
H44 |
N |
N |
N |
0 |
11.755 |
-0.604 |
-1.499 |
84 |
H45 |
H |
H45 |
N |
N |
N |
0 |
11.638 |
1.775 |
-0.807 |
85 |
H46 |
H |
H46 |
N |
N |
N |
0 |
12.712 |
1.427 |
0.569 |
86 |
H47 |
H |
H47 |
N |
N |
N |
0 |
14.488 |
0.698 |
-1.0 |
87 |
H48 |
H |
H48 |
N |
N |
N |
0 |
13.414 |
1.045 |
-2.377 |
88 |
H49 |
H |
H49 |
N |
N |
N |
0 |
14.981 |
2.924 |
-1.974 |
89 |
H50 |
H |
H50 |
N |
N |
N |
0 |
13.297 |
3.424 |
-1.685 |
90 |
H51 |
H |
H51 |
N |
N |
N |
0 |
14.371 |
3.076 |
-0.308 |
91 |
H52 |
H |
H52 |
N |
N |
N |
0 |
11.049 |
-1.917 |
1.919 |
92 |
H53 |
H |
H53 |
N |
N |
N |
0 |
11.967 |
-0.411 |
2.159 |
93 |
H54 |
H |
H54 |
N |
N |
N |
0 |
10.201 |
-0.422 |
2.382 |
EM9 : Chemical Bonds
Total Number of Bonds: 96
EM9 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EM9 |
6dtp ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724116544047) |
Bound ligand
|
1 |
1 |
|