Chemical Components in the PDB

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A1ALQ : Summary

Code

A1ALQ

One-letter code

X

Molecule name

(4M)-4-(4-{[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (4M)-4-(4-{[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile
OpenEye OEToolkits 2.0.7 4-[4-[[(1~{S})-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methyl-pyrazole-3-carbonitrile

Formula

C23 H24 N8 O2

Formal charge

0

Molecular weight

444.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2n1)C(C)(C)C
SMILES CACTVS 3.385 Cn1ncc(c2[nH]c3ncnc(N[CH](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
Canonical SMILES CACTVS 3.385 Cn1ncc(c2[nH]c3ncnc(N[C@H](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)[C@@H](c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C

IUPAC InChI

InChI=1S/C23H24N8O2/c1-23(2,3)19(15-5-6-18-22(29-15)33-8-7-32-18)30-21-13-9-16(28-20(13)25-12-26-21)14-11-27-31(4)17(14)10-24/h5-6,9,11-12,19H,7-8H2,1-4H3,(H2,25,26,28,30)/t19-/m1/s1

IUPAC InChI key

YUIKWGNWDHJBJA-LJQANCHMSA-N
A1ALQ

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-09

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1ALQ : Atoms of Molecule

Total Number of Atoms: 57
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 5.105 -3.233 -0.159
2 N3 N N2 N Y N 0 -3.064 -0.66 -0.171
3 C4 C C1 N Y N 0 1.966 -0.155 0.04
4 C5 C C2 N Y N 0 1.388 1.09 0.529
5 C6 C C3 N Y N 0 0.11 1.673 0.491
6 C7 C C4 S N N 0 -2.271 1.651 -0.155
7 C8 C C5 N Y N 0 -3.325 0.605 0.099
8 C10 C C6 N Y N 0 -5.516 0.015 0.843
9 C13 C C7 N N N 0 -4.45 -3.925 0.312
10 C15 C C8 N N N 0 -2.504 2.288 -1.527
11 C17 C C9 N N N 0 -2.489 1.2 -2.603
12 C20 C C10 N Y N 0 2.43 1.79 1.169
13 C21 C C11 N Y N 0 5.578 -1.047 -0.28
14 C22 C C12 N N N 0 6.259 0.199 -0.468
15 N7 N N3 N N N 0 6.799 1.187 -0.618
16 N N N4 N Y N 0 6.107 -2.298 -0.444
17 C C C13 N N N 0 7.481 -2.606 -0.848
18 C2 C C14 N Y N 0 4.248 -1.218 0.107
19 C1 C C15 N Y N 0 4.008 -2.602 0.166
20 C3 C C16 N Y N 0 3.276 -0.147 0.4
21 N6 N N5 N Y N 0 3.559 1.023 1.073
22 N5 N N6 N Y N 0 2.16 2.977 1.71
23 C19 C C17 N Y N 0 0.947 3.484 1.649
24 N4 N N7 N Y N 0 -0.059 2.862 1.061
25 N2 N N8 N N N 0 -0.946 1.026 -0.125
26 C18 C C18 N N N 0 -3.86 2.996 -1.536
27 C16 C C19 N N N 0 -1.396 3.303 -1.813
28 C14 C C21 N N N 0 -5.921 -3.533 0.122
29 C12 C C20 N Y N 0 -3.956 -1.617 0.034
30 O O O1 N N N 0 -3.633 -2.902 -0.268
31 O1 O O2 N N N 0 -6.137 -2.276 0.775
32 C11 C C22 N Y N 0 -5.211 -1.306 0.55
33 C9 C C23 N Y N 0 -4.549 0.984 0.61
34 H6 H H1 N N N 0 1.452 -0.936 -0.501
35 H H H2 N N N 0 -2.328 2.419 0.616
36 H9 H H3 N N N 0 -6.483 0.284 1.243
37 H11 H H4 N N N 0 -4.256 -4.876 -0.185
38 H10 H H5 N N N 0 -4.227 -4.014 1.375
39 H17 H H6 N N N 0 -3.279 0.477 -2.399
40 H18 H H7 N N N 0 -2.655 1.654 -3.58
41 H19 H H8 N N N 0 -1.523 0.695 -2.596
42 H3 H H9 N N N 0 7.533 -2.674 -1.935
43 H4 H H10 N N N 0 8.147 -1.816 -0.501
44 H2 H H11 N N N 0 7.784 -3.556 -0.41
45 H5 H H12 N N N 0 3.071 -3.068 0.436
46 H1 H H13 N N N 0 4.428 1.265 1.429
47 H23 H H14 N N N 0 0.767 4.449 2.1
48 H7 H H15 N N N 0 -0.809 0.159 -0.538
49 H21 H H16 N N N 0 -3.912 3.691 -0.698
50 H22 H H17 N N N 0 -3.976 3.545 -2.47
51 H20 H H18 N N N 0 -4.656 2.258 -1.447
52 H14 H H19 N N N 0 -0.43 2.798 -1.806
53 H16 H H20 N N N 0 -1.562 3.757 -2.79
54 H15 H H21 N N N 0 -1.406 4.078 -1.046
55 H12 H H22 N N N 0 -6.142 -3.438 -0.941
56 H13 H H23 N N N 0 -6.564 -4.293 0.565
57 H8 H H24 N N N 0 -4.753 2.022 0.827



A1ALQ : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C N C N sing 1.46 N N
2 N N1 N N sing 1.4 N Y
3 N1 C1 N C doub 1.31 N Y
4 C1 C2 C C sing 1.41 N Y
5 C3 C2 C C sing 1.48 N N
6 C3 C4 C C doub 1.36 N Y
7 C4 C5 C C sing 1.46 N Y
8 C5 C6 C C doub 1.41 N Y
9 N2 C6 N C sing 1.38 N N
10 C7 N2 C N sing 1.47 N N
11 C8 C7 C C sing 1.51 N N
12 C8 C9 C C doub 1.38 N Y
13 C9 C10 C C sing 1.39 N Y
14 C10 C11 C C doub 1.39 N Y
15 C11 C12 C C sing 1.39 N Y
16 C12 N3 C N doub 1.32 N Y
17 N3 C8 N C sing 1.32 N Y
18 O C12 O C sing 1.36 N N
19 C13 O C O sing 1.43 N N
20 C14 C13 C C sing 1.53 N N
21 O1 C14 O C sing 1.43 N N
22 C11 O1 C O sing 1.36 N N
23 C15 C7 C C sing 1.53 N N
24 C16 C15 C C sing 1.53 N N
25 C17 C15 C C sing 1.53 N N
26 C18 C15 C C sing 1.53 N N
27 C6 N4 C N sing 1.33 N Y
28 N4 C19 N C doub 1.32 N Y
29 C19 N5 C N sing 1.32 N Y
30 N5 C20 N C doub 1.33 N Y
31 C5 C20 C C sing 1.41 N Y
32 C20 N6 C N sing 1.37 N Y
33 N6 C3 N C sing 1.38 N Y
34 C2 C21 C C doub 1.4 N Y
35 N C21 N C sing 1.37 N Y
36 C21 C22 C C sing 1.43 N N
37 C22 N7 C N trip 1.14 N N
38 C4 H6 C H sing 1.08 N N
39 C7 H C H sing 1.09 N N
40 C10 H9 C H sing 1.08 N N
41 C13 H11 C H sing 1.09 N N
42 C13 H10 C H sing 1.09 N N
43 C17 H17 C H sing 1.09 N N
44 C17 H18 C H sing 1.09 N N
45 C17 H19 C H sing 1.09 N N
46 C H3 C H sing 1.09 N N
47 C H4 C H sing 1.09 N N
48 C H2 C H sing 1.09 N N
49 C1 H5 C H sing 1.08 N N
50 N6 H1 N H sing 0.97 N N
51 C19 H23 C H sing 1.08 N N
52 N2 H7 N H sing 0.97 N N
53 C18 H21 C H sing 1.09 N N
54 C18 H22 C H sing 1.09 N N
55 C18 H20 C H sing 1.09 N N
56 C16 H14 C H sing 1.09 N N
57 C16 H16 C H sing 1.09 N N
58 C16 H15 C H sing 1.09 N N
59 C14 H12 C H sing 1.09 N N
60 C14 H13 C H sing 1.09 N N
61 C9 H8 C H sing 1.08 N N



A1ALQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1ALQ 7h00 Open in New Window Bound ligand 1 1