Chemical Components in the PDB

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SX8 : Summary

Code

SX8

One-letter code

X

Molecule name

6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

Systematic names

ProgramVersionName
ACDLabs 10.04 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
OpenEye OEToolkits 1.5.0 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]sulfanyl]quinoline

Formula

C18 H13 N7 S

Formal charge

0

Molecular weight

359.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
SMILES CACTVS 3.341 Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
SMILES OpenEye OEToolkits 1.5.0 Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5
Canonical SMILES CACTVS 3.341 Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5

IUPAC InChI

InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3

IUPAC InChI key

BCZUAADEACICHN-UHFFFAOYSA-N
SX8

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



SX8 : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C7 N Y N 0 -2.484 2.921 0.083
2 C6 C C6 N Y N 0 -3.623 2.182 0.099
3 C1 C C1 N N N 0 -6.76 -3.063 0.065
4 N1 N N1 N Y N 0 -6.208 -1.706 0.082
5 C5 C C5 N Y N 0 -3.555 0.771 0.06
6 C4 C C4 N Y N 0 -6.119 0.489 0.132
7 C3 C C3 N Y N 0 -4.807 -0.024 0.079
8 C2 C C2 N Y N 0 -4.899 -1.385 0.047
9 N2 N N2 N Y N 0 -6.949 -0.52 0.132
10 N7 N N7 N Y N 0 -2.396 0.154 0.008
11 N6 N N6 N Y N 0 -1.206 0.884 -0.01
12 C8 C C8 N Y N 0 -1.24 2.263 0.021
13 C9 C C9 N Y N 0 0.11 0.545 -0.059
14 N4 N N4 N Y N 0 0.804 1.663 -0.052
15 N3 N N3 N Y N 0 0.014 2.678 -0.005
16 S1 S S1 N N N 0 0.764 -1.089 -0.122
17 C10 C C10 N Y N 0 2.494 -0.816 -0.322
18 C18 C C18 N Y N 0 3.317 -0.807 0.785
19 C17 C C17 N Y N 0 4.692 -0.589 0.62
20 C13 C C13 N Y N 0 5.22 -0.381 -0.68
21 C12 C C12 N Y N 0 4.351 -0.397 -1.786
22 C11 C C11 N Y N 0 3.022 -0.615 -1.603
23 C16 C C16 N Y N 0 5.568 -0.572 1.723
24 C15 C C15 N Y N 0 6.895 -0.354 1.488
25 C14 C C14 N Y N 0 7.348 -0.156 0.185
26 N5 N N5 N Y N 0 6.53 -0.172 -0.839
27 H7 H H7 N N N 0 -2.531 4.0 0.112
28 H6 H H6 N N N 0 -4.584 2.673 0.142
29 H1 H H1 N N N 0 -6.862 -3.426 1.088
30 H1A H H1A N N N 0 -7.738 -3.052 -0.416
31 H1B H H1B N N N 0 -6.09 -3.721 -0.488
32 H4 H H4 N N N 0 -6.39 1.534 0.168
33 H2 H H2 N N N 0 -4.074 -2.08 0.001
34 H18 H H18 N N N 0 2.905 -0.967 1.771
35 H12 H H12 N N N 0 4.74 -0.239 -2.781
36 H11 H H11 N N N 0 2.363 -0.63 -2.458
37 H16 H H16 N N N 0 5.2 -0.727 2.726
38 H15 H H15 N N N 0 7.594 -0.334 2.312
39 H14 H H14 N N N 0 8.401 0.015 0.015



SX8 : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C7 C C sing 1.41 N Y
2 C7 C6 C C doub 1.36 N Y
3 C7 H7 C H sing 1.08 N N
4 C5 C6 C C sing 1.41 N Y
5 C6 H6 C H sing 1.08 N N
6 N1 C1 N C sing 1.47 N N
7 C1 H1 C H sing 1.09 N N
8 C1 H1A C H sing 1.09 N N
9 C1 H1B C H sing 1.09 N N
10 N2 N1 N N sing 1.4 N Y
11 C2 N1 C N sing 1.35 N Y
12 N7 C5 N C doub 1.31 N Y
13 C5 C3 C C sing 1.48 N Y
14 C4 C3 C C sing 1.41 N Y
15 C4 N2 C N doub 1.31 N Y
16 C4 H4 C H sing 1.08 N N
17 C3 C2 C C doub 1.36 N Y
18 C2 H2 C H sing 1.08 N N
19 N6 N7 N N sing 1.4 N Y
20 C9 N6 C N sing 1.36 N Y
21 N6 C8 N C sing 1.38 N Y
22 N3 C8 N C doub 1.32 N Y
23 S1 C9 S C sing 1.76 N N
24 N4 C9 N C doub 1.32 N Y
25 N4 N3 N N sing 1.29 N Y
26 S1 C10 S C sing 1.76 N N
27 C10 C11 C C doub 1.4 N Y
28 C10 C18 C C sing 1.38 N Y
29 C18 C17 C C doub 1.4 N Y
30 C18 H18 C H sing 1.08 N N
31 C17 C13 C C sing 1.42 N Y
32 C17 C16 C C sing 1.41 N Y
33 C12 C13 C C doub 1.41 N Y
34 C13 N5 C N sing 1.34 N Y
35 C11 C12 C C sing 1.36 N Y
36 C12 H12 C H sing 1.08 N N
37 C11 H11 C H sing 1.08 N N
38 C16 C15 C C doub 1.37 N Y
39 C16 H16 C H sing 1.08 N N
40 C15 C14 C C sing 1.39 N Y
41 C15 H15 C H sing 1.08 N N
42 N5 C14 N C doub 1.31 N Y
43 C14 H14 C H sing 1.08 N N



SX8 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
SX8 3dkf Open in New Window Bound ligand 1 1
SX8 3dkg Open in New Window Bound ligand 1 1