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9C6 : Summary

Code

9C6

One-letter code

X

Molecule name

9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
OpenEye OEToolkits 2.0.6 9-(4-phenoxyphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

Formula

C19 H16 N2 O3 S

Formal charge

0

Molecular weight

352.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N41CCS(=O)(=O)N=C1C(c2ccc(cc2)Oc3ccccc3)=CC=C4
SMILES CACTVS 3.385 O=[S]1(=O)CCN2C=CC=C(c3ccc(Oc4ccccc4)cc3)C2=N1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Oc2ccc(cc2)C3=CC=CN4C3=NS(=O)(=O)CC4
Canonical SMILES CACTVS 3.385 O=[S]1(=O)CCN2C=CC=C(c3ccc(Oc4ccccc4)cc3)C2=N1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Oc2ccc(cc2)C3=CC=CN4C3=NS(=O)(=O)CC4

IUPAC InChI

InChI=1S/C19H16N2O3S/c22-25(23)14-13-21-12-4-7-18(19(21)20-25)15-8-10-17(11-9-15)24-16-5-2-1-3-6-16/h1-12H,13-14H2

IUPAC InChI key

VKKLOYOLCCDGLD-UHFFFAOYSA-N
9C6

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-09

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned



9C6 : Atoms of Molecule

Total Number of Atoms: 41
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 3.844 0.599 -0.295
2 C4 C C1 N N N 0 4.343 1.841 -0.601
3 C5 C C2 N N N 0 2.505 0.442 -0.075
4 C6 C C3 N N N 0 4.213 -1.794 -0.748
5 C7 C C4 N N N 0 4.82 -0.491 -0.22
6 C8 C C5 N Y N 0 0.183 1.517 0.142
7 C10 C C6 N Y N 0 -1.62 1.027 1.651
8 C13 C C7 N Y N 0 -0.738 1.785 -0.872
9 C15 C C8 N Y N 0 -3.871 -0.745 -0.505
10 C17 C C9 N Y N 0 -5.945 -1.822 -1.025
11 O2 O O1 N N N 0 1.876 -3.063 -0.404
12 S1 S S1 N N N 0 2.725 -2.131 0.252
13 O1 O O2 N N N 0 3.063 -2.28 1.625
14 C3 C C10 N N N 0 3.57 2.938 -0.666
15 C2 C C11 N N N 0 2.191 2.86 -0.423
16 N2 N N2 N N N 0 1.904 -0.696 0.174
17 C1 C C12 N N N 0 1.635 1.635 -0.124
18 C12 C C13 N Y N 0 -2.089 1.673 -0.62
19 C11 C C14 N Y N 0 -2.533 1.295 0.64
20 C9 C C15 N Y N 0 -0.267 1.142 1.408
21 O3 O O3 N N N 0 -3.866 1.186 0.884
22 C14 C C16 N Y N 0 -4.551 0.195 0.256
23 C19 C C17 N Y N 0 -5.931 0.122 0.373
24 C18 C C18 N Y N 0 -6.625 -0.886 -0.268
25 C16 C C19 N Y N 0 -4.57 -1.749 -1.147
26 H1 H H1 N N N 0 5.4 1.94 -0.797
27 H2 H H2 N N N 0 3.942 -1.679 -1.797
28 H3 H H3 N N N 0 4.928 -2.609 -0.636
29 H4 H H4 N N N 0 5.694 -0.233 -0.819
30 H5 H H5 N N N 0 5.124 -0.631 0.817
31 H6 H H6 N N N 0 -1.969 0.737 2.631
32 H7 H H7 N N N 0 -0.393 2.079 -1.852
33 H8 H H8 N N N 0 -2.796 -0.691 -0.598
34 H9 H H9 N N N 0 -6.49 -2.607 -1.528
35 H10 H H10 N N N 0 4.016 3.892 -0.908
36 H11 H H11 N N N 0 1.576 3.746 -0.467
37 H13 H H13 N N N 0 -2.802 1.881 -1.404
38 H14 H H14 N N N 0 0.443 0.933 2.195
39 H15 H H15 N N N 0 -6.463 0.853 0.964
40 H16 H H16 N N N 0 -7.7 -0.943 -0.177
41 H17 H H17 N N N 0 -4.041 -2.481 -1.739



9C6 : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 C19 C C doub 1.38 N Y
2 C18 C17 C C sing 1.38 N Y
3 C19 C14 C C sing 1.39 N Y
4 C17 C16 C C doub 1.38 N Y
5 C2 C3 C C sing 1.4 N N
6 C2 C1 C C doub 1.38 N N
7 C3 C4 C C doub 1.34 N N
8 C14 O3 C O sing 1.36 N N
9 C14 C15 C C doub 1.39 N Y
10 C11 O3 C O sing 1.36 N N
11 C11 C12 C C doub 1.39 N Y
12 C11 C10 C C sing 1.39 N Y
13 C12 C13 C C sing 1.38 N Y
14 C10 C9 C C doub 1.38 N Y
15 C13 C8 C C doub 1.4 N Y
16 C9 C8 C C sing 1.39 N Y
17 C8 C1 C C sing 1.48 N N
18 C1 C5 C C sing 1.48 N N
19 C16 C15 C C sing 1.38 N Y
20 C4 N1 C N sing 1.37 N N
21 C5 N1 C N sing 1.37 N N
22 C5 N2 C N doub 1.31 N N
23 N1 C7 N C sing 1.47 N N
24 N2 S1 N S sing 1.66 N N
25 C7 C6 C C sing 1.53 N N
26 O1 S1 O S doub 1.42 N N
27 S1 C6 S C sing 1.82 N N
28 S1 O2 S O doub 1.42 N N
29 C4 H1 C H sing 1.08 N N
30 C6 H2 C H sing 1.09 N N
31 C6 H3 C H sing 1.09 N N
32 C7 H4 C H sing 1.09 N N
33 C7 H5 C H sing 1.09 N N
34 C10 H6 C H sing 1.08 N N
35 C13 H7 C H sing 1.08 N N
36 C15 H8 C H sing 1.08 N N
37 C17 H9 C H sing 1.08 N N
38 C3 H10 C H sing 1.08 N N
39 C2 H11 C H sing 1.08 N N
40 C12 H13 C H sing 1.08 N N
41 C9 H14 C H sing 1.08 N N
42 C19 H15 C H sing 1.08 N N
43 C18 H16 C H sing 1.08 N N
44 C16 H17 C H sing 1.08 N N



9C6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9C6 5zg3 Open in New Window Bound ligand 3 1