Chemical Components in the PDB

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1LT : Summary

Code

1LT

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
ACDLabs 12.01 (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
OpenEye OEToolkits 1.7.6 (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

Formula

C19 H22 F3 N5 O2 S

Formal charge

0

Molecular weight

441.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nc(c(s1)c2ccnc(c2)C(C)(C)C(F)(F)F)C)N3C(C(=O)N)CCC3
SMILES CACTVS 3.370 Cc1nc(NC(=O)N2CCC[CH]2C(N)=O)sc1c3ccnc(c3)C(C)(C)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)NC(=O)N2CCCC2C(=O)N)c3ccnc(c3)C(C)(C)C(F)(F)F
Canonical SMILES CACTVS 3.370 Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1c3ccnc(c3)C(C)(C)C(F)(F)F
Canonical SMILES 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

IUPAC InChI

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

STUWGJZDJHPWGZ-LBPRGKRZSA-N
1LT

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-22

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C6 C C sing 1.55 N N
2 C5 C4 C C sing 1.55 N N
3 C6 C7 C C sing 1.54 N N
4 C4 N2 C N sing 1.47 N N
5 N3 C8 N C sing 1.35 N N
6 N2 C7 N C sing 1.47 N N
7 N2 C3 N C sing 1.35 N N
8 C7 C8 C C sing 1.51 N N
9 C8 O1 C O doub 1.21 N N
10 N1 C3 N C sing 1.35 N N
11 N1 C2 N C sing 1.39 N N
12 C3 O C O doub 1.22 N N
13 N C2 N C doub 1.3 N Y
14 N C1 N C sing 1.32 N Y
15 C2 S C S sing 1.71 N Y
16 C1 C C C sing 1.51 N N
17 C1 C9 C C doub 1.35 N Y
18 S C9 S C sing 1.76 N Y
19 C9 C10 C C sing 1.48 N N
20 C10 C11 C C doub 1.4 N Y
21 C10 C14 C C sing 1.4 N Y
22 C11 C12 C C sing 1.38 N Y
23 C14 C13 C C doub 1.38 N Y
24 C12 N4 C N doub 1.32 N Y
25 C13 N4 C N sing 1.32 N Y
26 C13 C15 C C sing 1.51 N N
27 C16 C15 C C sing 1.53 N N
28 C15 C17 C C sing 1.53 N N
29 C15 C18 C C sing 1.53 N N
30 F1 C18 F C sing 1.4 N N
31 C18 F C F sing 1.4 N N
32 C18 F2 C F sing 1.4 N N
33 C11 H1 C H sing 1.08 N N
34 C12 H2 C H sing 1.08 N N
35 C14 H3 C H sing 1.08 N N
36 C16 H4 C H sing 1.09 N N
37 C16 H5 C H sing 1.09 N N
38 C16 H6 C H sing 1.09 N N
39 C17 H7 C H sing 1.09 N N
40 C17 H8 C H sing 1.09 N N
41 C17 H9 C H sing 1.09 N N
42 C H10 C H sing 1.09 N N
43 C H11 C H sing 1.09 N N
44 C H12 C H sing 1.09 N N
45 N1 H13 N H sing 0.97 N N
46 C7 H14 C H sing 1.09 N N
47 N3 H15 N H sing 0.97 N N
48 N3 H16 N H sing 0.97 N N
49 C6 H17 C H sing 1.09 N N
50 C6 H18 C H sing 1.09 N N
51 C5 H19 C H sing 1.09 N N
52 C5 H20 C H sing 1.09 N N
53 C4 H21 C H sing 1.09 N N
54 C4 H22 C H sing 1.09 N N



1LT : Used in PDB Entries

Total Number of PDB Entries: 8
Ligand Code PDB Entry ID Type Total Distinct
1LT 4jps Open in New Window Bound ligand 1 1
1LT 7myo Open in New Window Bound ligand 1 1
1LT 7pg6 Open in New Window Bound ligand 1 1
1LT 8gua Open in New Window Bound ligand 1 1
1LT 8gub Open in New Window Bound ligand 1 1
1LT 8gud Open in New Window Bound ligand 1 1
1LT 8v8u Open in New Window Bound ligand 2 1
1LT 8v8v Open in New Window Bound ligand 2 1