Chemical Components in the PDB

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SQZ : Summary

Code

SQZ

One-letter code

X

Molecule name

5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole

Synonyms

(S)-5-(1-(1-(4-fluorophenyl)ethyl)-1H-[1,2,3]triazolo[4,5-c]quinolin-8-yl)benzo[d]oxazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[1-[(1~{S})-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole

Formula

C24 H16 F N5 O

Formal charge

0

Molecular weight

409.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6
Canonical SMILES CACTVS 3.385 C[C@H](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6

IUPAC InChI

InChI=1S/C24H16FN5O/c1-14(15-2-6-18(25)7-3-15)30-24-19-10-16(4-8-20(19)26-12-22(24)28-29-30)17-5-9-23-21(11-17)27-13-31-23/h2-14H,1H3/t14-/m0/s1

IUPAC InChI key

BHKVSOQUPYXVRZ-AWEZNQCLSA-N
SQZ

wwPDB Information

Atom count

47 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



SQZ : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F F F1 N N N 0 5.879 -3.896 1.197
2 C5 C C1 N Y N 0 4.936 -3.062 0.707
3 C4 C C2 N Y N 0 5.275 -2.12 -0.25
4 C3 C C3 N Y N 0 4.31 -1.267 -0.751
5 C6 C C4 N Y N 0 3.63 -3.152 1.156
6 C7 C C5 N Y N 0 2.666 -2.299 0.653
7 C2 C C6 N Y N 0 3.007 -1.355 -0.298
8 C1 C C7 S N N 0 1.955 -0.424 -0.845
9 C C C8 N N N 0 1.84 -0.619 -2.359
10 N N N1 N Y N 0 2.332 0.962 -0.558
11 C9 C C9 N Y N 0 1.5 1.97 -0.177
12 C10 C C10 N Y N 0 0.072 2.1 0.074
13 C22 C C11 N Y N 0 -0.427 3.366 0.47
14 N4 N N2 N Y N 0 0.412 4.404 0.605
15 C23 C C12 N Y N 0 1.695 4.315 0.387
16 C8 C C13 N Y N 0 2.303 3.108 -0.012
17 N2 N N3 N Y N 0 3.57 2.755 -0.294
18 N1 N N4 N Y N 0 3.623 1.51 -0.617
19 C21 C C14 N Y N 0 -1.801 3.515 0.717
20 C20 C C15 N Y N 0 -2.639 2.454 0.578
21 C12 C C16 N Y N 0 -2.153 1.199 0.187
22 C11 C C17 N Y N 0 -0.802 1.02 -0.065
23 C13 C C18 N Y N 0 -3.089 0.056 0.042
24 C19 C C19 N Y N 0 -2.605 -1.197 -0.342
25 C18 C C20 N Y N 0 -3.465 -2.263 -0.479
26 C17 C C21 N Y N 0 -4.821 -2.097 -0.235
27 C15 C C22 N Y N 0 -5.317 -0.842 0.152
28 C14 C C23 N Y N 0 -4.443 0.234 0.294
29 O O O1 N Y N 0 -5.888 -2.926 -0.282
30 C16 C C24 N Y N 0 -6.98 -2.223 0.056
31 N3 N N5 N Y N 0 -6.66 -0.991 0.315
32 H1 H H1 N N N 0 6.293 -2.051 -0.603
33 H2 H H2 N N N 0 4.574 -0.532 -1.497
34 H3 H H3 N N N 0 3.364 -3.89 1.898
35 H4 H H4 N N N 0 1.647 -2.37 1.002
36 H5 H H5 N N N 0 0.996 -0.644 -0.377
37 H6 H H6 N N N 0 1.079 0.054 -2.755
38 H7 H H7 N N N 0 2.799 -0.399 -2.827
39 H8 H H8 N N N 0 1.559 -1.65 -2.572
40 H9 H H9 N N N 0 2.31 5.194 0.515
41 H10 H H10 N N N 0 -2.192 4.475 1.02
42 H14 H H14 N N N 0 -3.084 -3.229 -0.777
43 H11 H H11 N N N 0 -3.695 2.58 0.771
44 H12 H H12 N N N 0 -0.428 0.053 -0.367
45 H13 H H13 N N N 0 -1.55 -1.33 -0.533
46 H15 H H15 N N N 0 -4.817 1.201 0.595
47 H16 H H16 N N N 0 -7.981 -2.624 0.105



SQZ : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 C20 C C sing 1.36 N Y
2 C21 C22 C C doub 1.4 N Y
3 C20 C12 C C doub 1.4 N Y
4 N4 C22 N C sing 1.34 N Y
5 N4 C23 N C doub 1.3 N Y
6 C22 C10 C C sing 1.42 N Y
7 C23 C8 C C sing 1.41 N Y
8 C19 C18 C C doub 1.38 N Y
9 C19 C13 C C sing 1.4 N Y
10 C18 C17 C C sing 1.39 N Y
11 C12 C13 C C sing 1.48 N N
12 C12 C11 C C sing 1.39 N Y
13 C13 C14 C C doub 1.39 N Y
14 C10 C11 C C doub 1.4 N Y
15 C10 C9 C C sing 1.46 N Y
16 C8 C9 C C doub 1.4 N Y
17 C8 N2 C N sing 1.35 N Y
18 C17 O C O sing 1.35 N Y
19 C17 C15 C C doub 1.4 N Y
20 C14 C15 C C sing 1.39 N Y
21 O C16 O C sing 1.34 N Y
22 C9 N C N sing 1.36 N Y
23 C15 N3 C N sing 1.36 N Y
24 N2 N1 N N doub 1.29 N Y
25 C16 N3 C N doub 1.3 N Y
26 N N1 N N sing 1.4 N Y
27 N C1 N C sing 1.46 N N
28 C6 C7 C C doub 1.38 N Y
29 C6 C5 C C sing 1.38 N Y
30 C7 C2 C C sing 1.38 N Y
31 F C5 F C sing 1.35 N N
32 C5 C4 C C doub 1.38 N Y
33 C2 C1 C C sing 1.51 N N
34 C2 C3 C C doub 1.38 N Y
35 C1 C C C sing 1.53 N N
36 C4 C3 C C sing 1.38 N Y
37 C4 H1 C H sing 1.08 N N
38 C3 H2 C H sing 1.08 N N
39 C6 H3 C H sing 1.08 N N
40 C7 H4 C H sing 1.08 N N
41 C1 H5 C H sing 1.09 N N
42 C H6 C H sing 1.09 N N
43 C H7 C H sing 1.09 N N
44 C H8 C H sing 1.09 N N
45 C23 H9 C H sing 1.08 N N
46 C21 H10 C H sing 1.08 N N
47 C20 H11 C H sing 1.08 N N
48 C11 H12 C H sing 1.08 N N
49 C19 H13 C H sing 1.08 N N
50 C18 H14 C H sing 1.08 N N
51 C14 H15 C H sing 1.08 N N
52 C16 H16 C H sing 1.08 N N



SQZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SQZ 5x8i Open in New Window Bound ligand 2 1