Chemical Components in the PDB

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LVT : Summary

Code

LVT

One-letter code

X

Molecule name

octa-anionic calix[4]arene

Systematic names

Not Assigned

Formula

C36 H32 O24 S4

Formal charge

0

Molecular weight

976.885 Da

SMILES

TypeProgramVersionDescriptor
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
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

IUPAC InChI

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

JUMSFKUQLZLREY-UHFFFAOYSA-N
LVT

wwPDB Information

Atom count

96 (64 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-17

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O27 S24 O S doub 1.42 N N
2 O25 S24 O S doub 1.42 N N
3 S24 O26 S O sing 1.52 N N
4 S24 C11 S C sing 1.76 N N
5 C11 C10 C C doub 1.38 N Y
6 C11 C12 C C sing 1.38 N Y
7 O32 S29 O S doub 1.42 N N
8 C10 C15 C C sing 1.38 N Y
9 C12 C13 C C doub 1.38 N Y
10 C15 C1 C C sing 1.51 N N
11 C15 C14 C C doub 1.39 N Y
12 O30 S29 O S doub 1.42 N N
13 S29 O31 S O sing 1.52 N N
14 S29 C47 S C sing 1.76 N N
15 C1 C45 C C sing 1.51 N N
16 C46 C47 C C doub 1.38 N Y
17 C46 C45 C C sing 1.38 N Y
18 C13 C14 C C sing 1.39 N Y
19 C13 C16 C C sing 1.51 N N
20 C14 O17 C O sing 1.36 N N
21 O36 S2 O S doub 1.42 N N
22 C47 C48 C C sing 1.38 N Y
23 C45 C44 C C doub 1.39 N Y
24 C16 C6 C C sing 1.51 N N
25 C23 O17 C O sing 1.43 N N
26 C23 C21 C C sing 1.51 N N
27 C7 C6 C C doub 1.38 N Y
28 C7 C2 C C sing 1.38 N Y
29 O37 S2 O S doub 1.42 N N
30 S2 C2 S C sing 1.76 N N
31 S2 O35 S O sing 1.52 N N
32 O22 C21 O C doub 1.21 N N
33 C6 C5 C C sing 1.39 N Y
34 C48 C43 C C doub 1.38 N Y
35 C21 O23 C O sing 1.34 N N
36 C44 C43 C C sing 1.39 N Y
37 C44 O21 C O sing 1.36 N N
38 C2 C3 C C doub 1.38 N Y
39 C43 C42 C C sing 1.5 N N
40 O2 S1 O S doub 1.42 N N
41 O21 C20 O C sing 1.43 N N
42 C5 O5 C O sing 1.36 N N
43 C5 C4 C C doub 1.39 N Y
44 C20 C22 C C sing 1.51 N N
45 C3 C4 C C sing 1.39 N Y
46 C22 O24 C O doub 1.21 N N
47 C22 O28 C O sing 1.34 N N
48 O5 C24 O C sing 1.43 N N
49 C4 C17 C C sing 1.51 N N
50 S1 O3 S O doub 1.42 N N
51 S1 C29 S C sing 1.76 N N
52 S1 O4 S O sing 1.52 N N
53 C28 C29 C C doub 1.38 N Y
54 C28 C27 C C sing 1.38 N Y
55 C42 C27 C C sing 1.51 N N
56 C29 C30 C C sing 1.38 N Y
57 C24 C31 C C sing 1.51 N N
58 C27 C26 C C doub 1.39 N Y
59 C30 C25 C C doub 1.38 N Y
60 C26 C25 C C sing 1.39 N Y
61 C26 O1 C O sing 1.36 N N
62 C25 C17 C C sing 1.5 N N
63 O1 C19 O C sing 1.43 N N
64 C31 O33 C O doub 1.21 N N
65 C31 O34 C O sing 1.34 N N
66 O19 C18 O C doub 1.21 N N
67 C19 C18 C C sing 1.51 N N
68 C18 O20 C O sing 1.34 N N
69 C1 H1 C H sing 1.09 N N
70 C1 H2 C H sing 1.09 N N
71 C3 H3 C H sing 1.08 N N
72 C7 H4 C H sing 1.08 N N
73 C10 H5 C H sing 1.08 N N
74 C12 H6 C H sing 1.08 N N
75 C16 H7 C H sing 1.09 N N
76 C16 H8 C H sing 1.09 N N
77 C17 H9 C H sing 1.09 N N
78 C17 H10 C H sing 1.09 N N
79 C19 H11 C H sing 1.09 N N
80 C19 H12 C H sing 1.09 N N
81 C20 H13 C H sing 1.09 N N
82 C20 H14 C H sing 1.09 N N
83 C23 H15 C H sing 1.09 N N
84 C23 H16 C H sing 1.09 N N
85 C24 H17 C H sing 1.09 N N
86 C24 H18 C H sing 1.09 N N
87 C28 H19 C H sing 1.08 N N
88 C30 H20 C H sing 1.08 N N
89 C42 H21 C H sing 1.09 N N
90 C42 H22 C H sing 1.09 N N
91 C46 H23 C H sing 1.08 N N
92 C48 H24 C H sing 1.08 N N
93 O20 H25 O H sing 0.97 N N
94 O23 H26 O H sing 0.97 N N
95 O28 H27 O H sing 0.97 N N
96 O34 H28 O H sing 0.97 N N
97 O26 H29 O H sing 0.97 N N
98 O31 H30 O H sing 0.97 N N
99 O35 H31 O H sing 0.97 N N
100 O4 H32 O H sing 0.97 N N



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 Bound ligand 2 1