Chemical Components in the PDB

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20M : Summary

Code

20M

One-letter code

X

Molecule name

N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide
OpenEye OEToolkits 1.7.6 1,1-bis(oxidanylidene)-N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine

Formula

C22 H28 N6 O4 S2

Formal charge

0

Molecular weight

504.626 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N2CCC(N1CCCC1)CC2)c3ccc(cc3)CNC5=Nc4c(cncc4)S(=O)(=O)N5
SMILES CACTVS 3.385 O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC2=Nc3ccncc3S(=O)(=O)N2)S(=O)(=O)N4CCC(CC4)N5CCCC5
Canonical SMILES CACTVS 3.385 O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC2=Nc3ccncc3S(=O)(=O)N2)S(=O)(=O)N4CCC(CC4)N5CCCC5

IUPAC InChI

InChI=1S/C22H28N6O4S2/c29-33(30)21-16-23-10-7-20(21)25-22(26-33)24-15-17-3-5-19(6-4-17)34(31,32)28-13-8-18(9-14-28)27-11-1-2-12-27/h3-7,10,16,18H,1-2,8-9,11-15H2,(H2,24,25,26)

IUPAC InChI key

BCPZRYGPLBZKEZ-UHFFFAOYSA-N
20M

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-13

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned



20M : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.266 0.25 -1.365
2 C11 C C11 N Y N 0 6.239 -1.537 -0.122
3 C12 C C12 N Y N 0 6.484 -2.908 -0.277
4 C13 C C13 N Y N 0 7.784 -3.36 -0.213
5 C15 C C15 N Y N 0 8.608 -1.231 0.16
6 C16 C C16 N Y N 0 7.346 -0.707 0.116
7 C2 C C2 N Y N 0 -1.003 0.798 -1.377
8 C25 C C25 N N N 0 -4.815 -0.055 -1.288
9 C26 C C26 N N N 0 -6.346 -0.051 -1.241
10 C27 C C27 N N N 0 -6.813 -0.682 0.073
11 C28 C C28 N N N 0 -6.291 0.144 1.251
12 C29 C C29 N N N 0 -4.759 0.143 1.232
13 C3 C C3 N Y N 0 -1.609 1.164 -0.19
14 C31 C C31 N N N 0 -8.819 -1.563 -0.968
15 C32 C C32 N N N 0 -9.701 -2.639 -0.3
16 C33 C C33 N N N 0 -10.071 -1.992 1.061
17 C34 C C34 N N N 0 -8.771 -1.223 1.405
18 C4 C C4 N Y N 0 -0.946 0.982 1.009
19 C5 C C5 N Y N 0 0.323 0.433 1.021
20 C6 C C6 N Y N 0 0.929 0.068 -0.166
21 C7 C C7 N N N 0 2.31 -0.535 -0.153
22 C9 C C9 N N N 0 4.645 0.219 -0.271
23 H1 H H1 N N N 0 0.738 -0.04 -2.293
24 H10 H H10 N N N 0 9.455 -0.584 0.331
25 H11 H H11 N N N 0 5.344 2.067 -0.858
26 H12 H H12 N N N 0 -4.475 0.481 -2.175
27 H13 H H13 N N N 0 -4.451 -1.082 -1.32
28 H14 H H14 N N N 0 -6.709 0.975 -1.301
29 H15 H H15 N N N 0 -6.737 -0.627 -2.08
30 H16 H H16 N N N 0 -6.429 -1.699 0.145
31 H17 H H17 N N N 0 -6.655 1.168 1.167
32 H18 H H18 N N N 0 -6.644 -0.292 2.186
33 H19 H H19 N N N 0 -4.397 -0.871 1.405
34 H2 H H2 N N N 0 -1.521 0.94 -2.314
35 H20 H H20 N N N 0 -4.38 0.807 2.009
36 H22 H H22 N N N 0 -9.419 -0.963 -1.652
37 H23 H H23 N N N 0 -8.0 -2.036 -1.51
38 H24 H H24 N N N 0 -10.596 -2.826 -0.894
39 H25 H H25 N N N 0 -9.139 -3.561 -0.152
40 H26 H H26 N N N 0 -10.913 -1.308 0.952
41 H27 H H27 N N N 0 -10.284 -2.755 1.81
42 H28 H H28 N N N 0 -8.038 -1.897 1.848
43 H29 H H29 N N N 0 -8.987 -0.397 2.083
44 H3 H H3 N N N 0 -1.419 1.268 1.937
45 H4 H H4 N N N 0 0.841 0.291 1.958
46 H5 H H5 N N N 0 2.46 -1.079 0.78
47 H6 H H6 N N N 0 2.416 -1.22 -0.994
48 H7 H H7 N N N 0 3.027 1.456 -0.329
49 H8 H H8 N N N 0 5.67 -3.598 -0.443
50 H9 H H9 N N N 0 7.983 -4.414 -0.335
51 N10 N N10 N N N 0 4.985 -1.031 -0.18
52 N14 N N14 N Y N 0 8.793 -2.533 -0.0050
53 N20 N N20 N N N 0 5.552 1.249 -0.381
54 N24 N N24 N N N 0 -4.303 0.612 -0.083
55 N30 N N30 N N N 0 -8.281 -0.71 0.108
56 N8 N N8 N N N 0 3.31 0.53 -0.262
57 O18 O O18 N N N 0 6.84 1.208 1.756
58 O19 O O19 N N N 0 7.998 1.725 -0.405
59 O22 O O22 N N N 0 -3.348 2.617 0.994
60 O23 O O23 N N N 0 -3.408 2.425 -1.498
61 S17 S S17 N N N 0 7.035 1.015 0.361
62 S21 S S21 N N N 0 -3.226 1.864 -0.205



20M : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C33 C34 C C sing 1.55 N N
2 C33 C32 C C sing 1.55 N N
3 C34 N30 C N sing 1.48 N N
4 C32 C31 C C sing 1.54 N N
5 N30 C31 N C sing 1.47 N N
6 N30 C27 N C sing 1.47 N N
7 C26 C25 C C sing 1.53 N N
8 C26 C27 C C sing 1.53 N N
9 C25 N24 C N sing 1.47 N N
10 C27 C28 C C sing 1.53 N N
11 C28 C29 C C sing 1.53 N N
12 O23 S21 O S doub 1.42 N N
13 N24 C29 N C sing 1.47 N N
14 N24 S21 N S sing 1.66 N N
15 S21 O22 S O doub 1.42 N N
16 S21 C3 S C sing 1.76 N N
17 C2 C3 C C doub 1.38 N Y
18 C2 C1 C C sing 1.38 N Y
19 C3 C4 C C sing 1.38 N Y
20 C1 C6 C C doub 1.38 N Y
21 C4 C5 C C doub 1.38 N Y
22 C6 C5 C C sing 1.38 N Y
23 C6 C7 C C sing 1.51 N N
24 C7 N8 C N sing 1.46 N N
25 N20 S17 N S sing 1.67 N N
26 N20 C9 N C sing 1.38 N N
27 O18 S17 O S doub 1.42 N N
28 N8 C9 N C sing 1.37 N N
29 O19 S17 O S doub 1.42 N N
30 S17 C16 S C sing 1.77 N N
31 C9 N10 C N doub 1.3 N N
32 N10 C11 N C sing 1.35 N N
33 C16 C11 C C doub 1.4 N Y
34 C16 C15 C C sing 1.37 N Y
35 C11 C12 C C sing 1.4 N Y
36 C15 N14 C N doub 1.33 N Y
37 C12 C13 C C doub 1.38 N Y
38 N14 C13 N C sing 1.32 N Y
39 C1 H1 C H sing 1.08 N N
40 C2 H2 C H sing 1.08 N N
41 C4 H3 C H sing 1.08 N N
42 C5 H4 C H sing 1.08 N N
43 C7 H5 C H sing 1.09 N N
44 C7 H6 C H sing 1.09 N N
45 N8 H7 N H sing 0.97 N N
46 C12 H8 C H sing 1.08 N N
47 C13 H9 C H sing 1.08 N N
48 C15 H10 C H sing 1.08 N N
49 N20 H11 N H sing 0.97 N N
50 C25 H12 C H sing 1.09 N N
51 C25 H13 C H sing 1.09 N N
52 C26 H14 C H sing 1.09 N N
53 C26 H15 C H sing 1.09 N N
54 C27 H16 C H sing 1.09 N N
55 C28 H17 C H sing 1.09 N N
56 C28 H18 C H sing 1.09 N N
57 C29 H19 C H sing 1.09 N N
58 C29 H20 C H sing 1.09 N N
59 C31 H22 C H sing 1.09 N N
60 C31 H23 C H sing 1.09 N N
61 C32 H24 C H sing 1.09 N N
62 C32 H25 C H sing 1.09 N N
63 C33 H26 C H sing 1.09 N N
64 C33 H27 C H sing 1.09 N N
65 C34 H28 C H sing 1.09 N N
66 C34 H29 C H sing 1.09 N N



20M : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
20M 4lva Open in New Window Bound ligand 2 1