Chemical Components in the PDB

pdbe.org/chem
spacer

0UF : Summary

Code

0UF

One-letter code

X

Molecule name

3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid
OpenEye OEToolkits 1.7.6 3-[2-[4-[1,3-dibutyl-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Formula

C26 H33 N3 O6 S2

Formal charge

0

Molecular weight

547.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CCCN1c3ccccc3O/C1=C\C=C\C=C2\C(=O)N(C(=S)N(C2=O)CCCC)CCCC
SMILES CACTVS 3.370 CCCCN1C(=O)C(=CC=CC=C2Oc3ccccc3N2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S
SMILES OpenEye OEToolkits 1.7.6 CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC
Canonical SMILES CACTVS 3.370 CCCCN1C(=O)C(=C/C=C\C=C/2Oc3ccccc3N/2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC

IUPAC InChI

InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)

IUPAC InChI key

SKDUSRXOWAXOCO-UHFFFAOYSA-N
0UF

wwPDB Information

Atom count

70 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-15

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned



0UF : Atoms of Molecule

Total Number of Atoms: 70
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 4.122 0.14 1.2
2 C10 C C10 N N N 0 -2.166 -0.6 0.216
3 C11 C C11 N N N 0 -2.613 0.615 0.802
4 C12 C C12 N N N 0 -3.121 -1.414 -0.453
5 C13 C C13 N N N 0 4.088 2.564 0.597
6 C14 C C14 N Y N 0 5.062 -3.184 -0.021
7 C15 C C15 N N N 0 -4.767 4.64 0.898
8 C16 C C16 N N N 0 -7.059 -3.676 -0.922
9 C17 C C17 N Y N 0 6.754 -1.65 0.749
10 C18 C C18 N N N 0 1.87 -1.677 0.278
11 C19 C C19 N N N 0 -0.819 -0.99 0.302
12 C2 C C2 N N N 0 -4.388 2.202 1.296
13 C20 C C20 N Y N 0 6.045 -4.123 -0.297
14 C21 C C21 N N N 0 -4.652 5.771 -0.125
15 C22 C C22 N N N 0 -7.683 -4.655 0.074
16 C23 C C23 N Y N 0 7.725 -2.592 0.471
17 C24 C C24 N N N 0 0.919 -2.58 -0.166
18 C25 C C25 N N N 0 -0.43 -2.234 -0.153
19 C26 C C26 N Y N 0 7.371 -3.824 -0.05
20 C3 C C3 N N N 0 -5.397 -1.831 -1.2
21 C4 C C4 N N N 0 4.211 1.141 0.047
22 C5 C C5 N N N 0 -4.273 3.334 0.272
23 C6 C C6 N N N 0 -6.021 -2.81 -0.204
24 C7 C C7 N N N 0 -4.783 0.157 0.049
25 C8 C C8 N Y N 0 5.42 -1.942 0.504
26 C9 C C9 N N N 0 3.216 -2.022 0.264
27 H1 H H1 N N N 0 4.896 2.751 1.304
28 H10 H H10 N N N 0 5.775 -5.086 -0.704
29 H11 H H11 N N N 0 1.566 -0.703 0.634
30 H13 H H13 N N N 0 1.223 -3.554 -0.522
31 H15 H H15 N N N 0 -1.172 -2.939 -0.499
32 H17 H H17 N N N 0 -0.088 -0.317 0.724
33 H2 H H2 N N N 0 3.129 2.676 1.102
34 H20 H H20 N N N 0 -5.429 2.089 1.597
35 H21 H H21 N N N 0 -3.781 2.44 2.169
36 H22 H H22 N N N 0 -3.231 3.447 -0.029
37 H23 H H23 N N N 0 -4.88 3.097 -0.601
38 H24 H H24 N N N 0 -5.809 4.527 1.199
39 H25 H H25 N N N 0 -4.16 4.877 1.772
40 H26 H H26 N N N 0 -3.61 5.884 -0.426
41 H27 H H27 N N N 0 -5.259 5.534 -0.999
42 H28 H H28 N N N 0 -5.004 6.701 0.32
43 H29 H H29 N N N 0 -6.175 -1.193 -1.619
44 H3 H H3 N N N 0 3.404 0.954 -0.66
45 H30 H H30 N N N 0 -4.913 -2.388 -2.002
46 H31 H H31 N N N 0 -5.243 -3.448 0.215
47 H32 H H32 N N N 0 -6.505 -2.253 0.598
48 H33 H H33 N N N 0 -7.837 -3.038 -1.341
49 H34 H H34 N N N 0 -6.575 -4.233 -1.724
50 H35 H H35 N N N 0 -6.905 -5.293 0.492
51 H36 H H36 N N N 0 -8.167 -4.098 0.876
52 H37 H H37 N N N 0 -8.422 -5.272 -0.438
53 H38 H H38 N N N 0 4.097 5.858 -0.717
54 H4 H H4 N N N 0 5.17 1.029 -0.459
55 H5 H H5 N N N 0 4.93 0.327 1.907
56 H6 H H6 N N N 0 3.163 0.252 1.706
57 H7 H H7 N N N 0 7.032 -0.689 1.155
58 H8 H H8 N N N 0 8.764 -2.366 0.661
59 H9 H H9 N N N 0 8.135 -4.556 -0.266
60 N1 N N1 N N N 0 4.241 -1.222 0.674
61 N2 N N2 N N N 0 -3.914 0.952 0.697
62 N3 N N3 N N N 0 -4.403 -1.003 -0.512
63 O1 O O1 N N N 0 3.714 -3.196 -0.157
64 O2 O O2 N N N 0 -1.832 1.342 1.39
65 O3 O O3 N N N 0 -2.785 -2.467 -0.965
66 O4 O O4 N N N 0 5.502 3.761 -1.323
67 O5 O O5 N N N 0 3.046 3.656 -1.604
68 O6 O O6 N N N 0 4.059 5.113 -0.102
69 S1 S S1 N N N 0 4.193 3.752 -0.77
70 S2 S S2 N N N 0 -6.424 0.633 -0.055



0UF : Chemical Bonds

Total Number of Bonds: 72
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O5 S1 O S doub 1.42 N N
2 C24 C18 C C sing 1.38 N N
3 C24 C25 C C doub 1.39 Z N
4 C22 C16 C C sing 1.53 N N
5 C18 C9 C C doub 1.39 E N
6 C25 C19 C C sing 1.38 N N
7 O4 S1 O S doub 1.42 N N
8 S1 O6 S O sing 1.52 N N
9 S1 C13 S C sing 1.81 N N
10 O3 C12 O C doub 1.22 N N
11 C1 C4 C C sing 1.53 N N
12 C1 N1 C N sing 1.46 N N
13 C9 N1 C N sing 1.36 N N
14 C9 O1 C O sing 1.34 N N
15 C16 C6 C C sing 1.53 N N
16 C19 C10 C C doub 1.4 N N
17 C4 C13 C C sing 1.53 N N
18 C12 C10 C C sing 1.42 N N
19 C12 N3 C N sing 1.35 N N
20 N1 C8 N C sing 1.39 N N
21 C3 C6 C C sing 1.53 N N
22 C3 N3 C N sing 1.47 N N
23 O1 C14 O C sing 1.35 N N
24 C10 C11 C C sing 1.42 N N
25 N3 C7 N C sing 1.34 N N
26 C8 C14 C C doub 1.4 N Y
27 C8 C17 C C sing 1.39 N Y
28 C14 C20 C C sing 1.39 N Y
29 C11 O2 C O doub 1.22 N N
30 C11 N2 C N sing 1.35 N N
31 C17 C23 C C doub 1.38 N Y
32 C20 C26 C C doub 1.38 N Y
33 C7 N2 C N sing 1.34 N N
34 C7 S2 C S doub 1.71 N N
35 N2 C2 N C sing 1.46 N N
36 C23 C26 C C sing 1.38 N Y
37 C5 C2 C C sing 1.53 N N
38 C5 C15 C C sing 1.53 N N
39 C15 C21 C C sing 1.53 N N
40 C13 H1 C H sing 1.09 N N
41 C13 H2 C H sing 1.09 N N
42 C4 H3 C H sing 1.09 N N
43 C4 H4 C H sing 1.09 N N
44 C1 H5 C H sing 1.09 N N
45 C1 H6 C H sing 1.09 N N
46 C17 H7 C H sing 1.08 N N
47 C23 H8 C H sing 1.08 N N
48 C26 H9 C H sing 1.08 N N
49 C20 H10 C H sing 1.08 N N
50 C18 H11 C H sing 1.08 N N
51 C24 H13 C H sing 1.08 N N
52 C25 H15 C H sing 1.08 N N
53 C19 H17 C H sing 1.08 N N
54 C2 H20 C H sing 1.09 N N
55 C2 H21 C H sing 1.09 N N
56 C5 H22 C H sing 1.09 N N
57 C5 H23 C H sing 1.09 N N
58 C15 H24 C H sing 1.09 N N
59 C15 H25 C H sing 1.09 N N
60 C21 H26 C H sing 1.09 N N
61 C21 H27 C H sing 1.09 N N
62 C21 H28 C H sing 1.09 N N
63 C3 H29 C H sing 1.09 N N
64 C3 H30 C H sing 1.09 N N
65 C6 H31 C H sing 1.09 N N
66 C6 H32 C H sing 1.09 N N
67 C16 H33 C H sing 1.09 N N
68 C16 H34 C H sing 1.09 N N
69 C22 H35 C H sing 1.09 N N
70 C22 H36 C H sing 1.09 N N
71 C22 H37 C H sing 1.09 N N
72 O6 H38 O H sing 0.97 N N



0UF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0UF 4fjr Open in New Window Bound ligand 1 1