Chemical Components in the PDB

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TIQ : Summary

Code

TIQ

One-letter code

X

Molecule name

Ticagrelor

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-[3,4-bis(fluoranyl)phenyl]cyclopropyl]amino]-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethyloxy)cyclopentane-1,2-diol

Formula

C23 H28 F2 N6 O4 S

Formal charge

0

Molecular weight

522.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCSc1nc(N[CH]2C[CH]2c3ccc(F)c(F)c3)c4nnn([CH]5C[CH](OCCO)[CH](O)[CH]5O)c4n1
SMILES OpenEye OEToolkits 1.7.6 CCCSc1nc(c2c(n1)n(nn2)C3CC(C(C3O)O)OCCO)NC4CC4c5ccc(c(c5)F)F
Canonical SMILES CACTVS 3.385 CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCSc1nc(c2c(n1)n(nn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4c5ccc(c(c5)F)F

IUPAC InChI

InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1

IUPAC InChI key

OEKWJQXRCDYSHL-FNOIDJSQSA-N
TIQ

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-07

Last modified at

2015-03-27

Status

Released

Obsoleted

Not Assigned



TIQ : Atoms of Molecule

Total Number of Atoms: 64
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 4.826 -4.064 -1.082
2 C2 C C2 N N N 0 3.314 -4.233 -1.247
3 C3 C C3 N N N 0 2.599 -3.006 -0.68
4 S4 S S4 N N N 0 0.81 -3.206 -0.875
5 C5 C C5 N Y N 0 0.254 -1.695 -0.16
6 N6 N N6 N Y N 0 1.153 -0.838 0.311
7 C7 C C7 N Y N 0 0.785 0.313 0.858
8 N8 N N8 N N N 0 1.729 1.197 1.344
9 C9 C C9 R N N 0 3.154 0.867 1.258
10 C11 C C11 N N N 0 4.02 1.148 2.488
11 C12 C C12 S N N 0 4.149 2.029 1.243
12 C14 C C14 N Y N 0 5.391 1.872 0.405
13 C15 C C15 N Y N 0 5.646 2.759 -0.624
14 C16 C C16 N Y N 0 6.785 2.617 -1.395
15 C17 C C17 N Y N 0 7.671 1.585 -1.136
16 F18 F F18 N N N 0 8.784 1.445 -1.889
17 C19 C C19 N Y N 0 7.414 0.695 -0.104
18 F20 F F20 N N N 0 8.278 -0.313 0.149
19 C21 C C21 N Y N 0 6.276 0.844 0.669
20 C22 C C22 N Y N 0 -0.591 0.616 0.933
21 N23 N N23 N Y N 0 -1.294 1.658 1.409
22 N24 N N24 N Y N 0 -2.555 1.455 1.242
23 N25 N N25 N Y N 0 -2.747 0.213 0.619
24 C26 C C26 R N N 0 -4.029 -0.393 0.251
25 C28 C C28 N N N 0 -4.808 0.533 -0.716
26 C29 C C29 S N N 0 -6.277 0.085 -0.509
27 O31 O O31 N N N 0 -7.176 1.132 -0.878
28 C32 C C32 N N N 0 -8.436 0.67 -1.37
29 C33 C C33 N N N 0 -9.313 1.87 -1.732
30 O34 O O34 N N N 0 -8.721 2.582 -2.82
31 C35 C C35 S N N 0 -6.375 -0.204 1.003
32 O37 O O37 N N N 0 -7.22 -1.334 1.232
33 C38 C C38 S N N 0 -4.946 -0.507 1.487
34 O40 O O40 N N N 0 -4.881 -1.83 2.023
35 C41 C C41 N Y N 0 -1.504 -0.322 0.422
36 N42 N N42 N Y N 0 -1.046 -1.45 -0.115
37 H11C H H11C N N N 0 5.067 -3.959 -0.024
38 H12C H H12C N N N 0 5.336 -4.939 -1.486
39 H13C H H13C N N N 0 5.152 -3.173 -1.619
40 H21C H H21C N N N 0 3.073 -4.338 -2.305
41 H22C H H22C N N N 0 2.988 -5.124 -0.71
42 H31C H H31C N N N 0 2.839 -2.901 0.378
43 H32C H H32C N N N 0 2.925 -2.115 -1.217
44 H8 H H8 N N N 0 1.449 2.036 1.742
45 H9 H H9 N N N 0 3.398 -0.012 0.661
46 H111 H H111 N N N 0 3.529 1.579 3.361
47 H112 H H112 N N N 0 4.833 0.455 2.7
48 H12 H H12 N N N 0 3.743 3.039 1.298
49 H21 H H21 N N N 0 6.078 0.154 1.476
50 H15 H H15 N N N 0 4.955 3.564 -0.826
51 H16 H H16 N N N 0 6.983 3.31 -2.198
52 H26 H H26 N N N 0 -3.872 -1.372 -0.202
53 H281 H H281 N N N 0 -4.681 1.579 -0.436
54 H282 H H282 N N N 0 -4.495 0.367 -1.746
55 H38 H H38 N N N 0 -4.646 0.218 2.243
56 H29 H H29 N N N 0 -6.485 -0.817 -1.086
57 H35 H H35 N N N 0 -6.769 0.668 1.525
58 H321 H H321 N N N 0 -8.277 0.056 -2.256
59 H322 H H322 N N N 0 -8.931 0.077 -0.6
60 H331 H H331 N N N 0 -10.304 1.521 -2.022
61 H332 H H332 N N N 0 -9.399 2.531 -0.869
62 H34 H H34 N N N 0 -9.224 3.357 -3.104
63 H37 H H37 N N N 0 -7.322 -1.566 2.165
64 H40 H H40 N N N 0 -5.437 -1.966 2.803



TIQ : 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 C1 C2 C C sing 1.53 N N
2 C2 C3 C C sing 1.53 N N
3 C3 S4 C S sing 1.81 N N
4 S4 C5 S C sing 1.76 N N
5 C5 N6 C N sing 1.33 N Y
6 C5 N42 C N doub 1.32 N Y
7 N6 C7 N C doub 1.33 N Y
8 C7 N8 C N sing 1.38 N N
9 C7 C22 C C sing 1.41 N Y
10 N8 C9 N C sing 1.47 N N
11 C9 C11 C C sing 1.53 N N
12 C9 C12 C C sing 1.53 N N
13 C11 C12 C C sing 1.53 N N
14 C12 C14 C C sing 1.51 N N
15 C14 C15 C C sing 1.38 N Y
16 C14 C21 C C doub 1.38 N Y
17 C15 C16 C C doub 1.38 N Y
18 C16 C17 C C sing 1.38 N Y
19 C17 F18 C F sing 1.35 N N
20 C17 C19 C C doub 1.39 N Y
21 C19 F20 C F sing 1.35 N N
22 C19 C21 C C sing 1.38 N Y
23 C22 N23 C N sing 1.34 N Y
24 C22 C41 C C doub 1.41 N Y
25 N23 N24 N N doub 1.29 N Y
26 N24 N25 N N sing 1.4 N Y
27 N25 C26 N C sing 1.46 N N
28 N25 C41 N C sing 1.37 N Y
29 C26 C28 C C sing 1.55 N N
30 C26 C38 C C sing 1.54 N N
31 C28 C29 C C sing 1.55 N N
32 C29 O31 C O sing 1.43 N N
33 C29 C35 C C sing 1.54 N N
34 O31 C32 O C sing 1.43 N N
35 C32 C33 C C sing 1.53 N N
36 C33 O34 C O sing 1.43 N N
37 C35 O37 C O sing 1.43 N N
38 C35 C38 C C sing 1.54 N N
39 C38 O40 C O sing 1.43 N N
40 C41 N42 C N sing 1.33 N Y
41 C1 H11C C H sing 1.09 N N
42 C1 H12C C H sing 1.09 N N
43 C1 H13C C H sing 1.09 N N
44 C2 H21C C H sing 1.09 N N
45 C2 H22C C H sing 1.09 N N
46 C3 H31C C H sing 1.09 N N
47 C3 H32C C H sing 1.09 N N
48 N8 H8 N H sing 0.97 N N
49 C9 H9 C H sing 1.09 N N
50 C11 H111 C H sing 1.09 N N
51 C11 H112 C H sing 1.09 N N
52 C12 H12 C H sing 1.09 N N
53 C15 H15 C H sing 1.08 N N
54 C21 H21 C H sing 1.08 N N
55 C16 H16 C H sing 1.08 N N
56 C26 H26 C H sing 1.09 N N
57 C28 H281 C H sing 1.09 N N
58 C28 H282 C H sing 1.09 N N
59 C38 H38 C H sing 1.09 N N
60 C29 H29 C H sing 1.09 N N
61 C35 H35 C H sing 1.09 N N
62 C32 H321 C H sing 1.09 N N
63 C32 H322 C H sing 1.09 N N
64 C33 H331 C H sing 1.09 N N
65 C33 H332 C H sing 1.09 N N
66 O34 H34 O H sing 0.97 N N
67 O37 H37 O H sing 0.97 N N
68 O40 H40 O H sing 0.97 N N



TIQ : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
TIQ 5alb Open in New Window Bound ligand 1 1
TIQ 5alc Open in New Window Bound ligand 1 1