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MDL : Summary
Code ![](/pdbe/static/images/help.png)
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MDL
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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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[DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAFLUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE
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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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C28 H29 F5 N4 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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564.547 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 |
O=C(NC(C(=O)C(F)(F)C(F)(F)F)Cc2c1ccccc1nc2)C4N(C(=O)C(NC)Cc3ccccc3)CCC4 |
SMILES
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CACTVS |
3.370 |
CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F |
Canonical SMILES
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CACTVS |
3.370 |
CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H29F5N4O3/c1-34-22(14-17-8-3-2-4-9-17)26(40)37-13-7-12-23(37)25(39)36-21(24(38)27(29,30)28(31,32)33)15-18-16-35-20-11-6-5-10-19(18)20/h2-6,8-11,16,21-23,34-35H,7,12-15H2,1H3,(H,36,39)/t21-,22+,23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WFJABZVISMTOSO-ZRBLBEILSA-N |
Has sub-components ![](/pdbe/static/images/help.png) |
01C
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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69 (40 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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peptide-like
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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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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MDL : Atoms of Molecule
Total Number of Atoms: 69
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-3.937 |
-0.663 |
-1.779 |
2 |
C6 |
C |
C6 |
R |
N |
N |
0 |
-3.858 |
-0.217 |
-0.382 |
3 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-2.491 |
0.357 |
-0.114 |
4 |
O9 |
O |
O9 |
N |
N |
N |
0 |
-1.849 |
0.843 |
-1.02 |
5 |
C55 |
C |
C55 |
N |
N |
N |
0 |
-4.92 |
0.855 |
-0.128 |
6 |
C57 |
C |
C57 |
N |
Y |
N |
0 |
-6.291 |
0.248 |
-0.276 |
7 |
C60 |
C |
C60 |
N |
Y |
N |
0 |
-6.923 |
-0.309 |
0.82 |
8 |
C64 |
C |
C64 |
N |
Y |
N |
0 |
-6.92 |
0.254 |
-1.507 |
9 |
C61 |
C |
C61 |
N |
Y |
N |
0 |
-8.181 |
-0.865 |
0.684 |
10 |
C63 |
C |
C63 |
N |
Y |
N |
0 |
-8.176 |
-0.307 |
-1.644 |
11 |
C62 |
C |
C62 |
N |
Y |
N |
0 |
-8.808 |
-0.864 |
-0.548 |
12 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-3.414 |
-2.028 |
-1.927 |
13 |
N8 |
N |
N8 |
N |
N |
N |
0 |
-1.981 |
0.33 |
1.134 |
14 |
C18 |
C |
C18 |
S |
N |
N |
0 |
-0.664 |
0.847 |
1.533 |
15 |
C21 |
C |
C21 |
N |
N |
N |
0 |
0.422 |
0.099 |
0.804 |
16 |
O24 |
O |
O24 |
N |
N |
N |
0 |
0.133 |
-0.784 |
0.024 |
17 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-0.527 |
0.627 |
3.054 |
18 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-2.001 |
0.505 |
3.524 |
19 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-2.65 |
-0.228 |
2.323 |
20 |
N23 |
N |
N23 |
N |
N |
N |
0 |
1.716 |
0.41 |
1.019 |
21 |
C25 |
C |
C25 |
S |
N |
N |
0 |
2.772 |
-0.317 |
0.311 |
22 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
3.109 |
3.019 |
-0.193 |
23 |
C26 |
C |
C26 |
N |
N |
N |
0 |
4.022 |
0.561 |
0.217 |
24 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
3.726 |
1.766 |
-0.637 |
25 |
C30 |
C |
C30 |
N |
Y |
N |
0 |
3.972 |
1.894 |
-1.951 |
26 |
C32 |
C |
C32 |
N |
Y |
N |
0 |
3.036 |
3.841 |
-1.333 |
27 |
N33 |
N |
N33 |
N |
Y |
N |
0 |
3.569 |
3.128 |
-2.383 |
28 |
C34 |
C |
C34 |
N |
Y |
N |
0 |
2.488 |
5.115 |
-1.22 |
29 |
C35 |
C |
C35 |
N |
Y |
N |
0 |
2.025 |
5.554 |
0.001 |
30 |
C36 |
C |
C36 |
N |
Y |
N |
0 |
2.099 |
4.739 |
1.122 |
31 |
C37 |
C |
C37 |
N |
Y |
N |
0 |
2.634 |
3.485 |
1.034 |
32 |
C44 |
C |
C44 |
N |
N |
N |
0 |
3.102 |
-1.582 |
1.062 |
33 |
O46 |
O |
O46 |
N |
N |
N |
0 |
2.727 |
-1.722 |
2.201 |
34 |
C47 |
C |
C47 |
N |
N |
N |
0 |
3.899 |
-2.67 |
0.391 |
35 |
F48 |
F |
F48 |
N |
N |
N |
0 |
5.187 |
-2.202 |
0.114 |
36 |
F49 |
F |
F49 |
N |
N |
N |
0 |
3.978 |
-3.78 |
1.239 |
37 |
C50 |
C |
C50 |
N |
N |
N |
0 |
3.211 |
-3.075 |
-0.915 |
38 |
F51 |
F |
F51 |
N |
N |
N |
0 |
3.132 |
-1.965 |
-1.763 |
39 |
F52 |
F |
F52 |
N |
N |
N |
0 |
3.951 |
-4.086 |
-1.538 |
40 |
F53 |
F |
F53 |
N |
N |
N |
0 |
1.923 |
-3.544 |
-0.638 |
41 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
-3.453 |
-0.022 |
-2.391 |
42 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.032 |
-1.065 |
0.281 |
43 |
H551 |
H |
H551 |
N |
N |
N |
0 |
-4.804 |
1.249 |
0.882 |
44 |
H552 |
H |
H552 |
N |
N |
N |
0 |
-4.8 |
1.663 |
-0.849 |
45 |
H60 |
H |
H60 |
N |
N |
N |
0 |
-6.434 |
-0.31 |
1.783 |
46 |
H64 |
H |
H64 |
N |
N |
N |
0 |
-6.428 |
0.693 |
-2.363 |
47 |
H61 |
H |
H61 |
N |
N |
N |
0 |
-8.675 |
-1.301 |
1.54 |
48 |
H63 |
H |
H63 |
N |
N |
N |
0 |
-8.666 |
-0.306 |
-2.607 |
49 |
H62 |
H |
H62 |
N |
N |
N |
0 |
-9.79 |
-1.3 |
-0.655 |
50 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.561 |
-2.364 |
-2.953 |
51 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.349 |
-2.036 |
-1.691 |
52 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.942 |
-2.695 |
-1.246 |
53 |
H121 |
H |
H121 |
N |
N |
N |
0 |
-2.447 |
1.488 |
3.669 |
54 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-0.6 |
1.911 |
1.307 |
55 |
H151 |
H |
H151 |
N |
N |
N |
0 |
-0.041 |
1.48 |
3.527 |
56 |
H152 |
H |
H152 |
N |
N |
N |
0 |
0.021 |
-0.293 |
3.259 |
57 |
H122 |
H |
H122 |
N |
N |
N |
0 |
-2.073 |
-0.093 |
4.432 |
58 |
H111 |
H |
H111 |
N |
N |
N |
0 |
-3.72 |
-0.024 |
2.288 |
59 |
H112 |
H |
H112 |
N |
N |
N |
0 |
-2.47 |
-1.301 |
2.391 |
60 |
HN3 |
H |
HN3 |
N |
N |
N |
0 |
1.948 |
1.116 |
1.643 |
61 |
H25 |
H |
H25 |
N |
N |
N |
0 |
2.429 |
-0.57 |
-0.693 |
62 |
H261 |
H |
H261 |
N |
N |
N |
0 |
4.313 |
0.886 |
1.216 |
63 |
H262 |
H |
H262 |
N |
N |
N |
0 |
4.835 |
-0.011 |
-0.23 |
64 |
H30 |
H |
H30 |
N |
N |
N |
0 |
4.422 |
1.135 |
-2.574 |
65 |
HN33 |
H |
HN33 |
N |
N |
N |
0 |
3.644 |
3.451 |
-3.295 |
66 |
H34 |
H |
H34 |
N |
N |
N |
0 |
2.426 |
5.757 |
-2.086 |
67 |
H35 |
H |
H35 |
N |
N |
N |
0 |
1.6 |
6.544 |
0.086 |
68 |
H36 |
H |
H36 |
N |
N |
N |
0 |
1.731 |
5.099 |
2.071 |
69 |
H37 |
H |
H37 |
N |
N |
N |
0 |
2.688 |
2.856 |
1.91 |
MDL : Chemical Bonds
Total Number of Bonds: 72
MDL : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
MDL |
1ad8 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723455784981) |
Bound ligand
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1 |
1 |
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