Chemical Components in the PDB

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A1ANK : Summary

Code

A1ANK

One-letter code

X

Molecule name

7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-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-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-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]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C25 H25 N7 O2 S

Formal charge

0

Molecular weight

487.577 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]c(cc21)c1cc2nncn2cc1)c1ccc2CCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6CCC[S](=O)(=O)c6c5
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnnc6c5
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6CCC[S](=O)(=O)c6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnnc6c5

IUPAC InChI

InChI=1S/C25H25N7O2S/c1-15(2)23(18-6-5-16-4-3-9-35(33,34)21(16)10-18)30-25-19-12-20(29-24(19)26-13-27-25)17-7-8-32-14-28-31-22(32)11-17/h5-8,10-15,23H,3-4,9H2,1-2H3,(H2,26,27,29,30)/t23-/m0/s1

IUPAC InChI key

AFWGYYUKTDLUFR-QHCPKHFHSA-N
A1ANK

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-15

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1ANK : Atoms of Molecule

Total Number of Atoms: 60
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 0.099 -3.132 -0.718
2 N3 N N2 N Y N 0 3.974 -1.931 -0.798
3 C4 C C1 N Y N 0 0.47 -1.971 -0.186
4 C5 C C2 N Y N 0 0.981 -3.932 -1.289
5 C6 C C3 N Y N 0 2.732 -2.499 -0.866
6 C7 C C4 N Y N 0 3.9 -0.712 -0.156
7 C8 C C5 N Y N 0 5.041 0.187 0.102
8 C10 C C6 N Y N 0 6.497 1.275 1.663
9 C13 C C7 N Y N 0 5.717 0.779 -0.952
10 C15 C C8 N Y N 0 1.828 -1.613 -0.246
11 C17 C C9 N Y N 0 -2.336 0.761 1.373
12 C20 C C10 N Y N 0 -4.709 0.924 -0.038
13 C21 C C11 N Y N 0 -3.911 -0.207 -0.133
14 C22 C C12 N N N 0 -7.095 2.396 -0.313
15 C24 C C13 N N N 0 -5.129 3.228 0.965
16 O1 O O1 N N N 0 -5.768 1.221 -2.313
17 S S S1 N N N 0 -6.199 0.964 -0.984
18 O O O2 N N N 0 -6.864 -0.246 -0.647
19 C23 C C14 N N N 0 -6.077 3.539 -0.179
20 C19 C C15 N Y N 0 -4.333 1.972 0.771
21 C18 C C16 N Y N 0 -3.13 1.883 1.469
22 C16 C C17 N Y N 0 -2.727 -0.294 0.57
23 C3 C C18 S N N 0 -1.868 -1.527 0.464
24 C1 C C19 N N N 0 -2.105 -2.421 1.683
25 C2 C C20 N N N 0 -3.578 -2.829 1.738
26 C C C21 N N N 0 -1.232 -3.673 1.575
27 N N N3 N N N 0 -0.457 -1.137 0.412
28 N2 N N4 N Y N 0 2.261 -3.639 -1.369
29 C14 C C22 N Y N 0 2.612 -0.469 0.202
30 C12 C C23 N Y N 0 6.799 1.63 -0.674
31 N6 N N5 N Y N 0 7.626 2.328 -1.438
32 N5 N N6 N Y N 0 8.464 2.962 -0.696
33 C11 C C24 N Y N 0 8.231 2.714 0.567
34 N4 N N7 N Y N 0 7.17 1.862 0.629
35 C9 C C25 N Y N 0 5.453 0.459 1.431
36 H1 H H1 N N N 0 4.787 -2.327 -1.149
37 H10 H H2 N N N 0 0.637 -4.865 -1.709
38 H12 H H3 N N N 0 6.806 1.471 2.679
39 H14 H H4 N N N 0 5.417 0.589 -1.972
40 H16 H H5 N N N 0 -1.406 0.708 1.921
41 H18 H H6 N N N 0 -4.218 -1.027 -0.766
42 H20 H H7 N N N 0 -7.894 2.688 -0.994
43 H19 H H8 N N N 0 -7.51 2.15 0.664
44 H23 H H9 N N N 0 -4.438 4.063 1.08
45 H24 H H10 N N N 0 -5.71 3.133 1.882
46 H21 H H11 N N N 0 -5.511 3.634 -1.106
47 H22 H H12 N N N 0 -6.602 4.472 0.026
48 H17 H H13 N N N 0 -2.815 2.705 2.094
49 H H H14 N N N 0 -2.127 -2.074 -0.443
50 H5 H H15 N N N 0 -1.845 -1.875 2.59
51 H6 H H16 N N N 0 -3.838 -3.375 0.831
52 H7 H H17 N N N 0 -3.747 -3.465 2.606
53 H8 H H18 N N N 0 -4.2 -1.937 1.815
54 H2 H H19 N N N 0 -0.183 -3.382 1.536
55 H4 H H20 N N N 0 -1.401 -4.31 2.443
56 H3 H H21 N N N 0 -1.492 -4.22 0.668
57 H9 H H22 N N N 0 -0.173 -0.292 0.796
58 H15 H H23 N N N 0 2.24 0.403 0.72
59 H13 H H24 N N N 0 8.78 3.111 1.408
60 H11 H H25 N N N 0 4.93 0.006 2.26



A1ANK : Chemical Bonds

Total Number of Bonds: 65
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 1.46 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 1.38 N Y
12 C8 C7 C C sing 1.48 N N
13 C8 C9 C C sing 1.42 N Y
14 C9 C10 C C doub 1.35 N Y
15 C10 N4 C N sing 1.37 N Y
16 N4 C11 N C sing 1.36 N Y
17 C11 N5 C N doub 1.31 N Y
18 N5 N6 N N sing 1.29 N Y
19 N6 C12 N C doub 1.32 N Y
20 N4 C12 N C sing 1.37 N Y
21 C12 C13 C C sing 1.4 N Y
22 C13 C8 C C doub 1.39 N Y
23 C7 C14 C C doub 1.36 N Y
24 C14 C15 C C sing 1.46 N Y
25 C15 C4 C C sing 1.41 N Y
26 C6 C15 C C doub 1.41 N Y
27 C3 C16 C C sing 1.51 N N
28 C16 C17 C C doub 1.38 N Y
29 C17 C18 C C sing 1.38 N Y
30 C18 C19 C C doub 1.39 N Y
31 C19 C20 C C sing 1.38 N Y
32 C21 C20 C C doub 1.39 N Y
33 C16 C21 C C sing 1.38 N Y
34 C20 S C S sing 1.77 N N
35 O S O S doub 1.42 N N
36 S O1 S O doub 1.42 N N
37 C22 S C S sing 1.82 N N
38 C23 C22 C C sing 1.54 N N
39 C24 C23 C C sing 1.52 N N
40 C19 C24 C C sing 1.5 N N
41 N3 H1 N H sing 0.97 N N
42 C5 H10 C H sing 1.08 N N
43 C10 H12 C H sing 1.08 N N
44 C13 H14 C H sing 1.08 N N
45 C17 H16 C H sing 1.08 N N
46 C21 H18 C H sing 1.08 N N
47 C22 H20 C H sing 1.09 N N
48 C22 H19 C H sing 1.09 N N
49 C24 H23 C H sing 1.09 N N
50 C24 H24 C H sing 1.09 N N
51 C23 H21 C H sing 1.09 N N
52 C23 H22 C H sing 1.09 N N
53 C18 H17 C H sing 1.08 N N
54 C3 H C H sing 1.09 N N
55 C1 H5 C H sing 1.09 N N
56 C2 H6 C H sing 1.09 N N
57 C2 H7 C H sing 1.09 N N
58 C2 H8 C H sing 1.09 N N
59 C H2 C H sing 1.09 N N
60 C H4 C H sing 1.09 N N
61 C H3 C H sing 1.09 N N
62 N H9 N H sing 0.97 N N
63 C14 H15 C H sing 1.08 N N
64 C11 H13 C H sing 1.08 N N
65 C9 H11 C H sing 1.08 N N



A1ANK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1ANK 7h0u Open in New Window Bound ligand 1 1