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EB4 : Summary
Code ![](/pdbe/static/images/help.png)
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EB4
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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,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)
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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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C30 H27 N3 O15
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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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669.546 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 |
10.04 |
O=C2OCC(C(=O)OCC(C(=O)OCC2NC(=O)c1cccc(O)c1O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O |
SMILES
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CACTVS |
3.341 |
Oc1cccc(C(=O)N[CH]2COC(=O)[CH](COC(=O)[CH](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O |
Canonical SMILES
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CACTVS |
3.341 |
Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SERBHKJMVBATSJ-BZSNNMDCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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75 (48 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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2008-04-08
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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EB4 : Atoms of Molecule
Total Number of Atoms: 75
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O6 |
O |
O6 |
N |
N |
N |
0 |
3.664 |
-4.78 |
3.535 |
2 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-5.885 |
-0.658 |
3.769 |
3 |
O5 |
O |
O5 |
N |
N |
N |
0 |
2.529 |
5.436 |
3.577 |
4 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-2.549 |
1.052 |
-1.007 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
2.387 |
4.234 |
2.956 |
6 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-4.794 |
-0.158 |
3.129 |
7 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-4.784 |
-0.064 |
1.74 |
8 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
2.407 |
4.162 |
1.566 |
9 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
2.659 |
-4.078 |
2.945 |
10 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
2.228 |
3.081 |
3.707 |
11 |
N2 |
N |
N2 |
N |
N |
N |
0 |
2.14 |
1.635 |
-1.142 |
12 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
1.784 |
-3.337 |
3.72 |
13 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-2.58 |
0.773 |
3.213 |
14 |
O3 |
O |
O3 |
N |
N |
N |
0 |
3.374 |
-4.82 |
0.796 |
15 |
N3 |
N |
N3 |
N |
N |
N |
0 |
0.316 |
-2.69 |
-1.079 |
16 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-3.658 |
0.451 |
1.088 |
17 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-3.695 |
0.263 |
3.858 |
18 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
2.515 |
-4.099 |
1.561 |
19 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
2.083 |
1.854 |
3.082 |
20 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-5.862 |
-0.471 |
1.022 |
21 |
O2 |
O |
O2 |
N |
N |
N |
0 |
2.568 |
5.288 |
0.827 |
22 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
0.758 |
-2.62 |
3.127 |
23 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
0.599 |
-2.636 |
1.759 |
24 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
2.096 |
1.767 |
1.707 |
25 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-2.554 |
0.867 |
1.839 |
26 |
O7 |
O |
O7 |
N |
N |
N |
0 |
-4.597 |
0.193 |
-1.033 |
27 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-3.635 |
0.555 |
-0.383 |
28 |
C22 |
C |
C22 |
S |
N |
N |
0 |
-2.527 |
1.156 |
-2.469 |
29 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-2.086 |
-0.159 |
-3.059 |
30 |
O10 |
O |
O10 |
N |
N |
N |
0 |
-2.07 |
-0.308 |
-4.257 |
31 |
O15 |
O |
O15 |
N |
N |
N |
0 |
-1.712 |
-1.165 |
-2.252 |
32 |
C30 |
C |
C30 |
N |
N |
N |
0 |
-1.304 |
-2.404 |
-2.889 |
33 |
C24 |
C |
C24 |
S |
N |
N |
0 |
0.154 |
-2.704 |
-2.535 |
34 |
C21 |
C |
C21 |
N |
N |
N |
0 |
1.315 |
-3.389 |
-0.505 |
35 |
O12 |
O |
O12 |
N |
N |
N |
0 |
1.11 |
-1.548 |
-4.352 |
36 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
1.479 |
-3.374 |
0.961 |
37 |
O9 |
O |
O9 |
N |
N |
N |
0 |
2.082 |
-4.032 |
-1.196 |
38 |
C27 |
C |
C27 |
N |
N |
N |
0 |
1.046 |
-1.657 |
-3.15 |
39 |
C28 |
C |
C28 |
N |
N |
N |
0 |
-1.55 |
2.256 |
-2.887 |
40 |
O13 |
O |
O13 |
N |
N |
N |
0 |
-0.249 |
1.998 |
-2.297 |
41 |
C26 |
C |
C26 |
N |
N |
N |
0 |
0.778 |
1.819 |
-3.143 |
42 |
O11 |
O |
O11 |
N |
N |
N |
0 |
0.596 |
1.877 |
-4.336 |
43 |
C23 |
C |
C23 |
S |
N |
N |
0 |
2.159 |
1.546 |
-2.604 |
44 |
C29 |
C |
C29 |
N |
N |
N |
0 |
2.602 |
0.143 |
-3.024 |
45 |
O14 |
O |
O14 |
N |
N |
N |
0 |
1.769 |
-0.845 |
-2.363 |
46 |
C20 |
C |
C20 |
N |
N |
N |
0 |
2.281 |
2.831 |
-0.538 |
47 |
O8 |
O |
O8 |
N |
N |
N |
0 |
2.424 |
3.837 |
-1.206 |
48 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
2.261 |
2.921 |
0.935 |
49 |
HO6 |
H |
HO6 |
N |
N |
N |
0 |
4.485 |
-4.28 |
3.639 |
50 |
HO4 |
H |
HO4 |
N |
N |
N |
0 |
-5.858 |
-1.615 |
3.902 |
51 |
HO5 |
H |
HO5 |
N |
N |
N |
0 |
1.694 |
5.896 |
3.738 |
52 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
-1.782 |
1.341 |
-0.489 |
53 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.217 |
3.14 |
4.785 |
54 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
2.025 |
0.833 |
-0.609 |
55 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.901 |
-3.319 |
4.794 |
56 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.728 |
1.099 |
3.79 |
57 |
HO3 |
H |
HO3 |
N |
N |
N |
0 |
3.093 |
-5.732 |
0.641 |
58 |
HN3 |
H |
HN3 |
N |
N |
N |
0 |
-0.296 |
-2.177 |
-0.528 |
59 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.707 |
0.193 |
4.936 |
60 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.961 |
0.96 |
3.675 |
61 |
HO1 |
H |
HO1 |
N |
N |
N |
0 |
-6.516 |
0.225 |
0.866 |
62 |
HO2 |
H |
HO2 |
N |
N |
N |
0 |
3.491 |
5.502 |
0.632 |
63 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.08 |
-2.045 |
3.74 |
64 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-0.203 |
-2.076 |
1.302 |
65 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.983 |
0.807 |
1.225 |
66 |
H30A |
H |
H30A |
N |
N |
N |
0 |
-1.403 |
-2.306 |
-3.97 |
67 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.682 |
1.265 |
1.341 |
68 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-3.526 |
1.4 |
-2.831 |
69 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-1.938 |
-3.218 |
-2.538 |
70 |
H24 |
H |
H24 |
N |
N |
N |
0 |
0.427 |
-3.687 |
-2.921 |
71 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-1.461 |
2.269 |
-3.973 |
72 |
H28A |
H |
H28A |
N |
N |
N |
0 |
-1.921 |
3.221 |
-2.542 |
73 |
H23 |
H |
H23 |
N |
N |
N |
0 |
2.857 |
2.283 |
-3.004 |
74 |
H29 |
H |
H29 |
N |
N |
N |
0 |
2.503 |
0.039 |
-4.104 |
75 |
H29A |
H |
H29A |
N |
N |
N |
0 |
3.643 |
-0.009 |
-2.739 |
EB4 : Chemical Bonds
Total Number of Bonds: 78
EB4 : Used in PDB Entries
Total Number of PDB Entries: 10
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