![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
LVT : Summary
Code ![](/pdbe/static/images/help.png)
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LVT
|
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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octa-anionic calix[4]arene
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Systematic names ![](/pdbe/static/images/help.png)
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Not Assigned
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Formula ![](/pdbe/static/images/help.png)
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C36 H32 O24 S4
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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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976.885 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JUMSFKUQLZLREY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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96 (64 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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2019-09-17
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Last modified at ![](/pdbe/static/images/help.png)
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2020-01-10
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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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LVT : Atoms of Molecule
Total Number of Atoms: 96
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
0.478 |
3.906 |
-0.477 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
3.412 |
-2.991 |
1.17 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
2.475 |
-3.644 |
0.393 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
1.194 |
-3.131 |
0.268 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.854 |
-1.959 |
0.925 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
1.795 |
-1.309 |
1.711 |
7 |
O1 |
O |
O1 |
N |
N |
N |
0 |
0.178 |
-1.45 |
-2.062 |
8 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
3.071 |
-1.821 |
1.826 |
9 |
C10 |
C |
C8 |
N |
Y |
N |
0 |
2.791 |
3.409 |
0.344 |
10 |
C11 |
C |
C9 |
N |
Y |
N |
0 |
3.688 |
2.631 |
1.055 |
11 |
C12 |
C |
C10 |
N |
Y |
N |
0 |
3.246 |
1.507 |
1.729 |
12 |
C13 |
C |
C11 |
N |
Y |
N |
0 |
1.911 |
1.16 |
1.693 |
13 |
O3 |
O |
O2 |
N |
N |
N |
0 |
-4.584 |
-4.081 |
1.377 |
14 |
C21 |
C |
C12 |
N |
N |
N |
0 |
-2.469 |
1.308 |
1.934 |
15 |
C14 |
C |
C13 |
N |
Y |
N |
0 |
1.01 |
1.935 |
0.978 |
16 |
C18 |
C |
C16 |
N |
N |
N |
0 |
1.838 |
-1.387 |
-3.791 |
17 |
O2 |
O |
O3 |
N |
N |
N |
0 |
-5.735 |
-2.091 |
0.396 |
18 |
C16 |
C |
C14 |
N |
N |
N |
0 |
1.421 |
-0.05 |
2.446 |
19 |
C17 |
C |
C15 |
N |
N |
N |
0 |
0.19 |
-3.861 |
-0.583 |
20 |
C19 |
C |
C17 |
N |
N |
N |
0 |
0.453 |
-1.841 |
-3.409 |
21 |
C20 |
C |
C18 |
N |
N |
N |
0 |
0.375 |
2.07 |
-3.507 |
22 |
C15 |
C |
C19 |
N |
Y |
N |
0 |
1.456 |
3.061 |
0.3 |
23 |
S2 |
S |
S2 |
N |
N |
N |
0 |
5.04 |
-3.647 |
1.325 |
24 |
C22 |
C |
C20 |
N |
N |
N |
0 |
1.762 |
1.759 |
-4.007 |
25 |
C23 |
C |
C21 |
N |
N |
N |
0 |
-1.074 |
1.848 |
2.119 |
26 |
C24 |
C |
C22 |
N |
N |
N |
0 |
-1.316 |
-1.707 |
1.862 |
27 |
C25 |
C |
C23 |
N |
Y |
N |
0 |
-1.05 |
-3.037 |
-0.783 |
28 |
C26 |
C |
C24 |
N |
Y |
N |
0 |
-1.0 |
-1.867 |
-1.527 |
29 |
C27 |
C |
C25 |
N |
Y |
N |
0 |
-2.157 |
-1.124 |
-1.723 |
30 |
C28 |
C |
C26 |
N |
Y |
N |
0 |
-3.349 |
-1.549 |
-1.172 |
31 |
C29 |
C |
C27 |
N |
Y |
N |
0 |
-3.396 |
-2.712 |
-0.427 |
32 |
C30 |
C |
C28 |
N |
Y |
N |
0 |
-2.248 |
-3.453 |
-0.233 |
33 |
C31 |
C |
C29 |
N |
N |
N |
0 |
-2.684 |
-1.204 |
1.48 |
34 |
C42 |
C |
C30 |
N |
N |
N |
0 |
-2.107 |
0.142 |
-2.537 |
35 |
C43 |
C |
C31 |
N |
Y |
N |
0 |
-2.052 |
1.337 |
-1.625 |
36 |
C44 |
C |
C32 |
N |
Y |
N |
0 |
-0.862 |
2.039 |
-1.477 |
37 |
C45 |
C |
C33 |
N |
Y |
N |
0 |
-0.814 |
3.144 |
-0.641 |
38 |
C46 |
C |
C34 |
N |
Y |
N |
0 |
-1.945 |
3.547 |
0.039 |
39 |
C47 |
C |
C35 |
N |
Y |
N |
0 |
-3.127 |
2.846 |
-0.105 |
40 |
C48 |
C |
C36 |
N |
Y |
N |
0 |
-3.178 |
1.74 |
-0.935 |
41 |
O17 |
O |
O4 |
N |
N |
N |
0 |
-0.305 |
1.593 |
0.942 |
42 |
O19 |
O |
O5 |
N |
N |
N |
0 |
2.559 |
-0.883 |
-2.962 |
43 |
O20 |
O |
O6 |
N |
N |
N |
0 |
2.272 |
-1.543 |
-5.051 |
44 |
O21 |
O |
O7 |
N |
N |
N |
0 |
0.251 |
1.643 |
-2.149 |
45 |
O22 |
O |
O8 |
N |
N |
N |
0 |
-2.859 |
1.006 |
0.831 |
46 |
O23 |
O |
O9 |
N |
N |
N |
0 |
-3.279 |
1.163 |
2.995 |
47 |
O24 |
O |
O10 |
N |
N |
N |
0 |
2.573 |
1.258 |
-3.265 |
48 |
O25 |
O |
O11 |
N |
N |
N |
0 |
5.634 |
3.863 |
-0.054 |
49 |
O26 |
O |
O12 |
N |
N |
N |
0 |
5.588 |
3.991 |
2.299 |
50 |
O27 |
O |
O13 |
N |
N |
N |
0 |
6.108 |
1.879 |
1.391 |
51 |
O28 |
O |
O14 |
N |
N |
N |
0 |
2.096 |
2.039 |
-5.277 |
52 |
O30 |
O |
O15 |
N |
N |
N |
0 |
-4.115 |
4.101 |
1.892 |
53 |
O31 |
O |
O16 |
N |
N |
N |
0 |
-5.308 |
4.347 |
-0.126 |
54 |
O32 |
O |
O17 |
N |
N |
N |
0 |
-5.403 |
2.215 |
0.875 |
55 |
O33 |
O |
O18 |
N |
N |
N |
0 |
-2.86 |
-0.694 |
0.399 |
56 |
O34 |
O |
O19 |
N |
N |
N |
0 |
-3.707 |
-1.321 |
2.342 |
57 |
O35 |
O |
O20 |
N |
N |
N |
0 |
5.878 |
-3.043 |
0.207 |
58 |
O36 |
O |
O21 |
N |
N |
N |
0 |
5.565 |
-3.134 |
2.542 |
59 |
O37 |
O |
O22 |
N |
N |
N |
0 |
4.941 |
-5.037 |
1.046 |
60 |
O4 |
O |
O23 |
N |
N |
N |
0 |
-5.597 |
-4.146 |
-0.751 |
61 |
O5 |
O |
O24 |
N |
N |
N |
0 |
-0.398 |
-1.447 |
0.798 |
62 |
S1 |
S |
S1 |
N |
N |
N |
0 |
-4.92 |
-3.249 |
0.275 |
63 |
S24 |
S |
S3 |
N |
N |
N |
0 |
5.393 |
3.072 |
1.102 |
64 |
S29 |
S |
S4 |
N |
N |
N |
0 |
-4.569 |
3.361 |
0.767 |
65 |
H1 |
H |
H1 |
N |
N |
N |
0 |
0.287 |
4.833 |
0.064 |
66 |
H2 |
H |
H2 |
N |
N |
N |
0 |
0.892 |
4.136 |
-1.458 |
67 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.741 |
-4.557 |
-0.118 |
68 |
H4 |
H |
H4 |
N |
N |
N |
0 |
3.805 |
-1.309 |
2.431 |
69 |
H5 |
H |
H5 |
N |
N |
N |
0 |
3.136 |
4.29 |
-0.176 |
70 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.947 |
0.901 |
2.283 |
71 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.337 |
0.002 |
2.545 |
72 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.872 |
-0.064 |
3.438 |
73 |
H9 |
H |
H9 |
N |
N |
N |
0 |
0.635 |
-4.08 |
-1.553 |
74 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.079 |
-4.797 |
-0.094 |
75 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.389 |
-2.925 |
-3.493 |
76 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-0.277 |
-1.381 |
-4.077 |
77 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.198 |
3.144 |
-3.568 |
78 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-0.359 |
1.546 |
-4.121 |
79 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-1.121 |
2.922 |
2.297 |
80 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.605 |
1.358 |
2.972 |
81 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-0.98 |
-1.197 |
2.765 |
82 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-1.363 |
-2.781 |
2.047 |
83 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-4.248 |
-0.97 |
-1.322 |
84 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-2.285 |
-4.36 |
0.351 |
85 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-1.222 |
0.13 |
-3.172 |
86 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-2.998 |
0.205 |
-3.162 |
87 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-1.906 |
4.411 |
0.686 |
88 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-4.101 |
1.191 |
-1.043 |
89 |
H25 |
H |
H25 |
N |
N |
N |
0 |
3.168 |
-1.237 |
-5.249 |
90 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-4.164 |
0.813 |
2.827 |
91 |
H27 |
H |
H27 |
N |
N |
N |
0 |
2.998 |
1.822 |
-5.551 |
92 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-4.565 |
-0.983 |
2.052 |
93 |
H29 |
H |
H29 |
N |
N |
N |
0 |
6.498 |
4.295 |
2.418 |
94 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-6.123 |
4.695 |
0.262 |
95 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-6.451 |
-4.498 |
-0.463 |
96 |
H31 |
H |
H31 |
N |
N |
N |
0 |
6.798 |
-3.339 |
0.201 |
LVT : Chemical Bonds
Total Number of Bonds: 100
LVT : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
LVT |
6suy ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724269417425) |
Bound ligand
|
2 |
1 |
|