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1LT : Summary
Code ![](/pdbe/static/images/help.png)
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1LT
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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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(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
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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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C19 H22 F3 N5 O2 S
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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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441.47 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 |
12.01 |
O=C(Nc1nc(c(s1)c2ccnc(c2)C(C)(C)C(F)(F)F)C)N3C(C(=O)N)CCC3 |
SMILES
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CACTVS |
3.370 |
Cc1nc(NC(=O)N2CCC[CH]2C(N)=O)sc1c3ccnc(c3)C(C)(C)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(sc(n1)NC(=O)N2CCCC2C(=O)N)c3ccnc(c3)C(C)(C)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.370 |
Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1c3ccnc(c3)C(C)(C)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(sc(n1)NC(=O)N2CCC[C@H]2C(=O)N)c3ccnc(c3)C(C)(C)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | STUWGJZDJHPWGZ-LBPRGKRZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (30 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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2013-03-22
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Last modified at ![](/pdbe/static/images/help.png)
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2022-09-30
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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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1LT : Atoms of Molecule
Total Number of Atoms: 52
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-0.153 |
1.622 |
0.268 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-1.612 |
0.24 |
-0.697 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-3.955 |
0.174 |
-0.354 |
4 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-5.543 |
-0.796 |
1.983 |
5 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
2.714 |
2.469 |
-0.664 |
6 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
4.081 |
2.641 |
-0.699 |
7 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
4.451 |
0.371 |
-0.482 |
8 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
3.1 |
0.108 |
-0.427 |
9 |
C15 |
C |
C15 |
N |
N |
N |
0 |
5.435 |
-0.766 |
-0.385 |
10 |
C16 |
C |
C16 |
N |
N |
N |
0 |
4.981 |
-1.912 |
-1.291 |
11 |
C17 |
C |
C17 |
N |
N |
N |
0 |
6.818 |
-0.284 |
-0.826 |
12 |
C18 |
C |
C18 |
N |
N |
N |
0 |
5.504 |
-1.258 |
1.063 |
13 |
F2 |
F |
F2 |
N |
N |
N |
0 |
5.919 |
-0.21 |
1.892 |
14 |
F |
F |
F |
N |
N |
N |
0 |
4.239 |
-1.699 |
1.466 |
15 |
F1 |
F |
F1 |
N |
N |
N |
0 |
6.416 |
-2.314 |
1.153 |
16 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
4.897 |
1.608 |
-0.609 |
17 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
2.196 |
1.175 |
-0.525 |
18 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
0.739 |
0.941 |
-0.483 |
19 |
C |
C |
C |
N |
N |
N |
0 |
0.243 |
2.747 |
1.188 |
20 |
S |
S |
S |
N |
Y |
N |
0 |
-0.143 |
-0.277 |
-1.401 |
21 |
N |
N |
N |
N |
Y |
N |
0 |
-1.398 |
1.223 |
0.123 |
22 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-2.857 |
-0.31 |
-0.967 |
23 |
O |
O |
O |
N |
N |
N |
0 |
-3.855 |
1.093 |
0.436 |
24 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-5.165 |
-0.359 |
-0.617 |
25 |
C7 |
C |
C7 |
S |
N |
N |
0 |
-6.438 |
0.07 |
-0.022 |
26 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-6.38 |
-0.079 |
1.477 |
27 |
N3 |
N |
N3 |
N |
N |
N |
0 |
-7.259 |
0.584 |
2.255 |
28 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-7.543 |
-0.84 |
-0.597 |
29 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-6.756 |
-2.098 |
-1.052 |
30 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-5.43 |
-1.467 |
-1.553 |
31 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.052 |
3.319 |
-0.739 |
32 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.49 |
3.636 |
-0.802 |
33 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.743 |
-0.905 |
-0.324 |
34 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.931 |
-1.562 |
-2.322 |
35 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.692 |
-2.735 |
-1.221 |
36 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.995 |
-2.255 |
-0.977 |
37 |
H7 |
H |
H7 |
N |
N |
N |
0 |
7.142 |
0.532 |
-0.18 |
38 |
H8 |
H |
H8 |
N |
N |
N |
0 |
7.529 |
-1.107 |
-0.755 |
39 |
H9 |
H |
H9 |
N |
N |
N |
0 |
6.769 |
0.066 |
-1.857 |
40 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.298 |
3.677 |
0.623 |
41 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.499 |
2.847 |
1.98 |
42 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.217 |
2.531 |
1.628 |
43 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-2.937 |
-1.043 |
-1.597 |
44 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-6.638 |
1.11 |
-0.283 |
45 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-7.928 |
1.158 |
1.85 |
46 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-7.221 |
0.488 |
3.219 |
47 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-8.271 |
-1.098 |
0.172 |
48 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-8.034 |
-0.362 |
-1.445 |
49 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-6.58 |
-2.772 |
-0.214 |
50 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-7.273 |
-2.611 |
-1.862 |
51 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-5.548 |
-1.092 |
-2.569 |
52 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-4.622 |
-2.198 |
-1.509 |
1LT : Chemical Bonds
Total Number of Bonds: 54
1LT : Used in PDB Entries
Total Number of PDB Entries: 8
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