Chemical Components in the PDB

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PQL : Summary

Code

PQL

One-letter code

X

Molecule name

(8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

Formula

C22 H30 F3 N5 O4 S2

Formal charge

0

Molecular weight

549.63 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1CC2(C[CH]1C(=O)N[CH](C[CH]3CCNC3=O)C#N)SCCS2
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C(C(=O)N1CC2(CC1C(=O)NC(CC3CCNC3=O)C#N)SCCS2)NC(=O)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)[C@@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)NC(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C22H30F3N5O4S2/c1-20(2,3)15(29-19(34)22(23,24)25)18(33)30-11-21(35-6-7-36-21)9-14(30)17(32)28-13(10-26)8-12-4-5-27-16(12)31/h12-15H,4-9,11H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t12-,13-,14-,15+/m0/s1

IUPAC InChI key

LQBRGTAIBBFUJJ-ZQDZILKHSA-N
PQL

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-06

Last modified at

2023-10-13

Status

Released

Obsoleted

Not Assigned



PQL : Atoms of Molecule

Total Number of Atoms: 66
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 3.177 -0.551 -0.14
2 N3 N N2 N N N 0 5.153 -1.709 -2.639
3 C4 C C1 S N N 0 4.715 1.832 0.666
4 C5 C C2 N N N 0 4.198 2.981 -0.23
5 C6 C C3 N N N 0 4.578 4.226 0.602
6 C7 C C4 N N N 0 5.812 2.47 1.49
7 C8 C C5 N N N 0 1.89 -0.661 -0.525
8 C10 C C6 N N N 0 -1.212 -2.17 -0.399
9 C13 C C7 N N N 0 -0.979 0.31 -0.068
10 C15 C C8 N N N 0 -2.254 0.887 -2.116
11 C17 C C9 N N N 0 -1.393 2.138 -2.301
12 C20 C C10 N N N 0 -4.962 2.928 0.871
13 C21 C C11 N N N 0 -1.422 -5.897 0.86
14 C22 C C12 N N N 0 -0.886 -5.319 2.191
15 C1 C C13 S N N 0 4.156 0.082 -1.027
16 C11 C C14 N N N 0 -0.47 -3.296 0.329
17 C12 C C15 N N N 0 0.997 -2.846 0.297
18 C14 C C16 S N N 0 -2.358 0.555 -0.626
19 C18 C C18 N N N 0 -1.612 -0.288 -2.857
20 C16 C C17 N N N 0 -3.653 1.142 -2.68
21 C19 C C19 N N N 0 -4.322 1.774 0.142
22 C2 C C20 N N N 0 4.719 -0.929 -1.937
23 C3 C C21 N N N 0 5.28 0.697 -0.191
24 F3 F F3 N N N 0 -6.354 2.813 0.796
25 C9 C C22 S N N 0 0.882 -1.307 0.391
26 F1 F F1 N N N 0 -4.563 2.911 2.212
27 F2 F F2 N N N 0 -4.561 4.132 0.281
28 N2 N N3 N N N 0 5.714 3.809 1.432
29 N4 N N4 N N N 0 -0.48 -0.941 -0.029
30 N5 N N5 N N N 0 -2.979 1.676 0.082
31 O1 O O1 N N N 0 6.655 1.861 2.113
32 O2 O O2 N N N 0 1.544 -0.242 -1.609
33 O3 O O3 N N N 0 -0.319 1.24 0.345
34 O4 O O4 N N N 0 -5.016 0.934 -0.389
35 S1 S S1 N N N 0 -1.068 -3.504 2.031
36 S2 S S2 N N N 0 -0.701 -4.898 -0.485
37 H1 H H1 N N N 0 3.454 -0.886 0.727
38 H3 H H3 N N N 0 3.918 1.464 1.311
39 H4 H H4 N N N 0 4.708 2.985 -1.193
40 H5 H H5 N N N 0 3.118 2.916 -0.363
41 H6 H H6 N N N 0 4.872 5.044 -0.055
42 H7 H H7 N N N 0 3.742 4.528 1.232
43 H8 H H8 N N N 0 -1.173 -2.325 -1.477
44 H9 H H9 N N N 0 -2.246 -2.114 -0.061
45 H10 H H10 N N N 0 -1.319 2.375 -3.362
46 H11 H H11 N N N 0 -1.85 2.975 -1.773
47 H12 H H12 N N N 0 -0.396 1.956 -1.898
48 H13 H H13 N N N 0 -1.113 -6.938 0.756
49 H14 H H14 N N N 0 -2.509 -5.828 0.833
50 H15 H H15 N N N 0 -1.478 -5.687 3.029
51 H16 H H16 N N N 0 0.163 -5.584 2.322
52 H17 H H17 N N N 0 3.667 0.863 -1.61
53 H18 H H18 N N N 0 1.542 -3.246 1.152
54 H19 H H19 N N N 0 1.471 -3.142 -0.639
55 H20 H H20 N N N 0 -2.966 -0.34 -0.495
56 H21 H H21 N N N 0 -4.266 0.251 -2.549
57 H22 H H22 N N N 0 -4.11 1.979 -2.152
58 H23 H H23 N N N 0 -3.579 1.379 -3.742
59 H24 H H24 N N N 0 -1.466 -0.022 -3.903
60 H25 H H25 N N N 0 -0.648 -0.521 -2.403
61 H26 H H26 N N N 0 -2.264 -1.159 -2.791
62 H28 H H28 N N N 0 6.051 1.091 -0.853
63 H29 H H29 N N N 0 5.711 -0.066 0.456
64 H30 H H30 N N N 0 1.055 -0.984 1.417
65 H31 H H31 N N N 0 6.318 4.421 1.882
66 H32 H H32 N N N 0 -2.424 2.349 0.508



PQL : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N3 C2 N C trip 1.14 N N
2 C2 C1 C C sing 1.47 N N
3 C22 C21 C C sing 1.55 N N
4 C22 S1 C S sing 1.83 N N
5 C21 S2 C S sing 1.82 N N
6 C1 N1 C N sing 1.46 N N
7 C1 C3 C C sing 1.53 N N
8 S2 C11 S C sing 1.81 N N
9 C12 C11 C C sing 1.53 N N
10 C12 C9 C C sing 1.55 N N
11 N1 C8 N C sing 1.35 N N
12 C11 S1 C S sing 1.82 N N
13 C11 C10 C C sing 1.53 N N
14 C3 C4 C C sing 1.53 N N
15 C8 C9 C C sing 1.51 N N
16 C8 O2 C O doub 1.21 N N
17 C9 N4 C N sing 1.47 N N
18 C10 N4 C N sing 1.48 N N
19 C4 C5 C C sing 1.55 N N
20 C4 C7 C C sing 1.51 N N
21 C5 C6 C C sing 1.54 N N
22 N4 C13 N C sing 1.35 N N
23 C7 O1 C O doub 1.21 N N
24 C7 N2 C N sing 1.34 N N
25 C13 O3 C O doub 1.21 N N
26 C13 C14 C C sing 1.51 N N
27 C6 N2 C N sing 1.47 N N
28 C17 C15 C C sing 1.53 N N
29 C14 C15 C C sing 1.53 N N
30 C14 N5 C N sing 1.46 N N
31 C15 C18 C C sing 1.53 N N
32 C15 C16 C C sing 1.53 N N
33 N5 C19 N C sing 1.35 N N
34 O4 C19 O C doub 1.21 N N
35 C19 C20 C C sing 1.51 N N
36 F2 C20 F C sing 1.4 N N
37 C20 F3 C F sing 1.4 N N
38 C20 F1 C F sing 1.4 N N
39 N1 H1 N H sing 0.97 N N
40 C4 H3 C H sing 1.09 N N
41 C5 H4 C H sing 1.09 N N
42 C5 H5 C H sing 1.09 N N
43 C6 H6 C H sing 1.09 N N
44 C6 H7 C H sing 1.09 N N
45 C10 H8 C H sing 1.09 N N
46 C10 H9 C H sing 1.09 N N
47 C17 H10 C H sing 1.09 N N
48 C17 H11 C H sing 1.09 N N
49 C17 H12 C H sing 1.09 N N
50 C21 H13 C H sing 1.09 N N
51 C21 H14 C H sing 1.09 N N
52 C22 H15 C H sing 1.09 N N
53 C22 H16 C H sing 1.09 N N
54 C1 H17 C H sing 1.09 N N
55 C12 H18 C H sing 1.09 N N
56 C12 H19 C H sing 1.09 N N
57 C14 H20 C H sing 1.09 N N
58 C16 H21 C H sing 1.09 N N
59 C16 H22 C H sing 1.09 N N
60 C16 H23 C H sing 1.09 N N
61 C18 H24 C H sing 1.09 N N
62 C18 H25 C H sing 1.09 N N
63 C18 H26 C H sing 1.09 N N
64 C3 H28 C H sing 1.09 N N
65 C3 H29 C H sing 1.09 N N
66 C9 H30 C H sing 1.09 N N
67 N2 H31 N H sing 0.97 N N
68 N5 H32 N H sing 0.97 N N



PQL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PQL 8igx Open in New Window Bound ligand 1 1