|
ZBD : Summary
Code
|
ZBD
|
One-letter code
|
X
|
Molecule name
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4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide
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Systematic names
|
|
Formula
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C25 H29 F6 N3 O5 S
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Formal charge
|
0
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Molecular weight
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597.57 Da
|
SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
N2(c1ccccc1N(S2(=O)=O)CCCC(N(C(C)CCO)C)=O)Cc3ccc(cc3)C(C(F)(F)F)(O)C(F)(F)F |
SMILES
|
CACTVS |
3.385 |
C[CH](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S]1(=O)=O |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CC(CCO)N(C)C(=O)CCCN1c2ccccc2N(S1(=O)=O)Cc3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S]1(=O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(S1(=O)=O)Cc3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O |
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IUPAC InChI | InChI=1S/C25H29F6N3O5S/c1-17(13-15-35)32(2)22(36)8-5-14-33-20-6-3-4-7-21(20)34(40(33,38)39)16-18-9-11-19(12-10-18)23(37,24(26,27)28)25(29,30)31/h3-4,6-7,9-12,17,35,37H,5,8,13-16H2,1-2H3/t17-/m1/s1 |
IUPAC InChI key | SULHDXFOLGGHOR-QGZVFWFLSA-N |
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wwPDB Information |
Atom count
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69 (40 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2015-03-09
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Last modified at
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2015-04-17
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Status
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Released
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Obsoleted
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Not Assigned
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ZBD : 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 |
N1 |
N |
N1 |
N |
N |
N |
0 |
0.603 |
3.032 |
-0.308 |
2 |
C7 |
C |
C1 |
N |
N |
N |
0 |
2.003 |
3.261 |
-0.676 |
3 |
C8 |
C |
C2 |
N |
Y |
N |
0 |
2.757 |
1.958 |
-0.618 |
4 |
C10 |
C |
C3 |
N |
Y |
N |
0 |
3.531 |
-0.04 |
-1.686 |
5 |
C13 |
C |
C4 |
N |
Y |
N |
0 |
3.366 |
1.564 |
0.559 |
6 |
C15 |
C |
C5 |
N |
N |
N |
0 |
6.352 |
-1.465 |
-0.064 |
7 |
C24 |
C |
C6 |
N |
Y |
N |
0 |
0.053 |
2.997 |
0.99 |
8 |
C26 |
C |
C7 |
N |
Y |
N |
0 |
-1.958 |
2.703 |
2.272 |
9 |
C28 |
C |
C8 |
N |
Y |
N |
0 |
0.107 |
3.119 |
3.4 |
10 |
O31 |
O |
O1 |
N |
N |
N |
0 |
-0.486 |
1.495 |
-1.941 |
11 |
S5 |
S |
S1 |
N |
N |
N |
0 |
-0.683 |
2.764 |
-1.333 |
12 |
O30 |
O |
O2 |
N |
N |
N |
0 |
-0.91 |
3.969 |
-2.053 |
13 |
C25 |
C |
C9 |
N |
Y |
N |
0 |
-1.31 |
2.759 |
1.033 |
14 |
N6 |
N |
N2 |
N |
N |
N |
0 |
-1.92 |
2.602 |
-0.229 |
15 |
C32 |
C |
C10 |
N |
N |
N |
0 |
-3.336 |
2.347 |
-0.508 |
16 |
C33 |
C |
C11 |
N |
N |
N |
0 |
-3.61 |
0.844 |
-0.418 |
17 |
C34 |
C |
C12 |
N |
N |
N |
0 |
-5.088 |
0.577 |
-0.71 |
18 |
C2 |
C |
C13 |
N |
N |
N |
0 |
-5.358 |
-0.903 |
-0.62 |
19 |
N4 |
N |
N3 |
N |
N |
N |
0 |
-6.601 |
-1.375 |
-0.841 |
20 |
C39 |
C |
C14 |
N |
N |
N |
0 |
-7.689 |
-0.45 |
-1.167 |
21 |
C37 |
C |
C15 |
R |
N |
N |
0 |
-6.863 |
-2.814 |
-0.754 |
22 |
C40 |
C |
C16 |
N |
N |
N |
0 |
-7.386 |
-3.319 |
-2.101 |
23 |
C35 |
C |
C17 |
N |
N |
N |
0 |
-7.91 |
-3.077 |
0.33 |
24 |
C38 |
C |
C18 |
N |
N |
N |
0 |
-7.339 |
-2.687 |
1.695 |
25 |
O36 |
O |
O3 |
N |
N |
N |
0 |
-8.316 |
-2.932 |
2.708 |
26 |
O3 |
O |
O4 |
N |
N |
N |
0 |
-4.457 |
-1.668 |
-0.35 |
27 |
C27 |
C |
C19 |
N |
Y |
N |
0 |
-1.255 |
2.882 |
3.443 |
28 |
C29 |
C |
C20 |
N |
Y |
N |
0 |
0.756 |
3.177 |
2.186 |
29 |
C12 |
C |
C21 |
N |
Y |
N |
0 |
4.059 |
0.369 |
0.613 |
30 |
C11 |
C |
C22 |
N |
Y |
N |
0 |
4.141 |
-0.433 |
-0.51 |
31 |
C9 |
C |
C23 |
N |
Y |
N |
0 |
2.835 |
1.153 |
-1.739 |
32 |
C14 |
C |
C24 |
N |
N |
N |
0 |
4.897 |
-1.736 |
-0.451 |
33 |
O17 |
O |
O5 |
N |
N |
N |
0 |
4.854 |
-2.369 |
-1.731 |
34 |
C16 |
C |
C25 |
N |
N |
N |
0 |
4.253 |
-2.651 |
0.592 |
35 |
F20 |
F |
F1 |
N |
N |
N |
0 |
2.923 |
-2.899 |
0.239 |
36 |
F19 |
F |
F2 |
N |
N |
N |
0 |
4.954 |
-3.861 |
0.647 |
37 |
F18 |
F |
F3 |
N |
N |
N |
0 |
4.295 |
-2.031 |
1.846 |
38 |
F21 |
F |
F4 |
N |
N |
N |
0 |
7.08 |
-2.658 |
-0.125 |
39 |
F22 |
F |
F5 |
N |
N |
N |
0 |
6.905 |
-0.535 |
-0.951 |
40 |
F23 |
F |
F6 |
N |
N |
N |
0 |
6.401 |
-0.955 |
1.237 |
41 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.051 |
3.663 |
-1.688 |
42 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.45 |
3.971 |
0.019 |
43 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.592 |
-0.669 |
-2.562 |
44 |
H4 |
H |
H4 |
N |
N |
N |
0 |
3.302 |
2.191 |
1.436 |
45 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-3.021 |
2.518 |
2.311 |
46 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.66 |
3.259 |
4.317 |
47 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.951 |
2.873 |
0.222 |
48 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.578 |
2.701 |
-1.51 |
49 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.994 |
0.318 |
-1.148 |
50 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.368 |
0.49 |
0.584 |
51 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-5.703 |
1.103 |
0.02 |
52 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-5.33 |
0.931 |
-1.712 |
53 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-7.743 |
-0.32 |
-2.248 |
54 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-8.632 |
-0.856 |
-0.802 |
55 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-7.501 |
0.513 |
-0.695 |
56 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-5.941 |
-3.337 |
-0.504 |
57 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-7.582 |
-4.389 |
-2.036 |
58 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-8.309 |
-2.796 |
-2.352 |
59 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-6.641 |
-3.132 |
-2.874 |
60 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-8.801 |
-2.484 |
0.126 |
61 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-8.171 |
-4.135 |
0.335 |
62 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-6.447 |
-3.28 |
1.899 |
63 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-7.078 |
-1.629 |
1.691 |
64 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-8.022 |
-2.708 |
3.601 |
65 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-1.766 |
2.837 |
4.393 |
66 |
H26 |
H |
H26 |
N |
N |
N |
0 |
1.819 |
3.362 |
2.158 |
67 |
H27 |
H |
H27 |
N |
N |
N |
0 |
4.536 |
0.062 |
1.532 |
68 |
H28 |
H |
H28 |
N |
N |
N |
0 |
2.355 |
1.458 |
-2.657 |
69 |
H29 |
H |
H29 |
N |
N |
N |
0 |
3.96 |
-2.571 |
-2.041 |
ZBD : Chemical Bonds
Total Number of Bonds: 71
ZBD : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
ZBD |
4ymq |
Bound ligand
|
1 |
1 |
|