Chemical Components in the PDB

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A1AK2 : Summary

Code

A1AK2

One-letter code

X

Molecule name

7-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C19 H22 N4 O2 S

Formal charge

0

Molecular weight

370.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3

IUPAC InChI

InChI=1S/C19H22N4O2S/c1-12(2)17(23-19-15-7-8-20-18(15)21-11-22-19)14-6-5-13-4-3-9-26(24,25)16(13)10-14/h5-8,10-12,17H,3-4,9H2,1-2H3,(H2,20,21,22,23)/t17-/m0/s1

IUPAC InChI key

WLJITGAGZLIWOY-KRWDZBQOSA-N
A1AK2

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-05

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1AK2 : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -3.238 -1.501 0.57
2 N3 N N2 N Y N 0 -6.204 1.249 0.859
3 C4 C C1 N Y N 0 -3.063 -0.25 0.154
4 C5 C C2 N Y N 0 -4.387 -1.89 1.093
5 C6 C C3 N Y N 0 -5.336 0.191 0.846
6 C7 C C4 N Y N 0 -5.599 2.359 0.329
7 C8 C C5 N Y N 0 -4.342 2.06 -0.038
8 C10 C C6 N Y N 0 0.555 -0.058 -0.54
9 C13 C C7 N Y N 0 2.989 1.293 -0.591
10 C15 C C8 N Y N 0 1.652 -0.561 0.129
11 C17 C C9 N N N 0 5.228 1.86 0.439
12 O1 O O1 N N N 0 4.29 -1.918 0.574
13 S S S1 N N N 0 4.208 -0.573 1.025
14 O O O2 N N N 0 3.906 -0.269 2.38
15 C16 C C10 N N N 0 5.647 0.382 0.457
16 C18 C C11 N N N 0 4.257 2.087 -0.705
17 C12 C C12 N Y N 0 1.875 1.798 -1.259
18 C11 C C13 N Y N 0 0.67 1.131 -1.235
19 C14 C C14 N Y N 0 2.864 0.116 0.11
20 C3 C C15 S N N 0 -0.755 -0.803 -0.519
21 C1 C C16 N N N 0 -0.912 -1.594 -1.819
22 C2 C C17 N N N 0 -0.767 -0.649 -3.013
23 C C C18 N N N 0 0.167 -2.676 -1.892
24 N N N3 N N N 0 -1.858 0.153 -0.393
25 C9 C C19 N Y N 0 -4.131 0.65 0.283
26 N2 N N4 N Y N 0 -5.415 -1.081 1.233
27 H1 H H1 N N N 0 -7.114 1.218 1.194
28 H10 H H2 N N N 0 -4.487 -2.915 1.418
29 H11 H H3 N N N 0 -6.063 3.328 0.222
30 H12 H H4 N N N 0 -3.625 2.733 -0.486
31 H15 H H5 N N N 0 1.567 -1.49 0.673
32 H18 H H6 N N N 0 4.746 2.113 1.383
33 H19 H H7 N N N 0 6.109 2.486 0.301
34 H17 H H8 N N N 0 5.931 0.064 -0.546
35 H16 H H9 N N N 0 6.482 0.24 1.143
36 H21 H H10 N N N 0 4.751 1.821 -1.639
37 H20 H H11 N N N 0 4.002 3.146 -0.74
38 H14 H H12 N N N 0 1.957 2.728 -1.804
39 H13 H H13 N N N 0 -0.183 1.537 -1.758
40 H H H14 N N N 0 -0.769 -1.489 0.328
41 H5 H H15 N N N 0 -1.897 -2.061 -1.843
42 H7 H H16 N N N 0 0.218 -0.182 -2.989
43 H6 H H17 N N N 0 -0.879 -1.212 -3.939
44 H8 H H18 N N N 0 -1.536 0.122 -2.961
45 H3 H H19 N N N 0 0.064 -3.35 -1.041
46 H4 H H20 N N N 0 0.055 -3.24 -2.818
47 H2 H H21 N N N 0 1.152 -2.209 -1.868
48 H9 H H22 N N N 0 -1.743 1.068 -0.692



A1AK2 : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.53 N N
2 C2 C1 C C sing 1.53 N N
3 C1 C3 C C sing 1.53 N N
4 N C3 N C sing 1.47 N N
5 C4 N C N sing 1.38 N N
6 C4 N1 C N doub 1.33 N Y
7 N1 C5 N C sing 1.32 N Y
8 C5 N2 C N doub 1.32 N Y
9 N2 C6 N C sing 1.33 N Y
10 C6 N3 C N sing 1.37 N Y
11 N3 C7 N C sing 1.37 N Y
12 C7 C8 C C doub 1.34 N Y
13 C8 C9 C C sing 1.46 N Y
14 C9 C4 C C sing 1.4 N Y
15 C6 C9 C C doub 1.41 N Y
16 C3 C10 C C sing 1.51 N N
17 C10 C11 C C doub 1.38 N Y
18 C11 C12 C C sing 1.38 N Y
19 C12 C13 C C doub 1.39 N Y
20 C13 C14 C C sing 1.38 N Y
21 C15 C14 C C doub 1.39 N Y
22 C10 C15 C C sing 1.38 N Y
23 C14 S C S sing 1.77 N N
24 O S O S doub 1.42 N N
25 S O1 S O doub 1.42 N N
26 C16 S C S sing 1.82 N N
27 C17 C16 C C sing 1.54 N N
28 C18 C17 C C sing 1.52 N N
29 C13 C18 C C sing 1.5 N N
30 N3 H1 N H sing 0.97 N N
31 C5 H10 C H sing 1.08 N N
32 C7 H11 C H sing 1.08 N N
33 C8 H12 C H sing 1.08 N N
34 C15 H15 C H sing 1.08 N N
35 C17 H18 C H sing 1.09 N N
36 C17 H19 C H sing 1.09 N N
37 C16 H17 C H sing 1.09 N N
38 C16 H16 C H sing 1.09 N N
39 C18 H21 C H sing 1.09 N N
40 C18 H20 C H sing 1.09 N N
41 C12 H14 C H sing 1.08 N N
42 C11 H13 C H sing 1.08 N N
43 C3 H C H sing 1.09 N N
44 C1 H5 C H sing 1.09 N N
45 C2 H7 C H sing 1.09 N N
46 C2 H6 C H sing 1.09 N N
47 C2 H8 C H sing 1.09 N N
48 C H3 C H sing 1.09 N N
49 C H4 C H sing 1.09 N N
50 C H2 C H sing 1.09 N N
51 N H9 N H sing 0.97 N N



A1AK2 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
A1AK2 7gzu Open in New Window Bound ligand 1 1
A1AK2 7h1e Open in New Window Bound ligand 1 1