Chemical Components in the PDB

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A1ANY : Summary

Code

A1ANY

One-letter code

X

Molecule name

7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-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-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-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 5-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methyl-pyridin-2-one

Formula

C25 H27 N5 O3 S

Formal charge

0

Molecular weight

477.579 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CC(=CN1C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CN(C(=O)C=C5)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CN(C(=O)C=C5)C

IUPAC InChI

InChI=1S/C25H27N5O3S/c1-15(2)23(17-7-6-16-5-4-10-34(32,33)21(16)11-17)29-25-19-12-20(28-24(19)26-14-27-25)18-8-9-22(31)30(3)13-18/h6-9,11-15,23H,4-5,10H2,1-3H3,(H2,26,27,28,29)/t23-/m1/s1

IUPAC InChI key

MGJJHXRFQROKDH-HSZRJFAPSA-N
A1ANY

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-18

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1ANY : Atoms of Molecule

Total Number of Atoms: 61
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 0.399 -3.053 -0.692
2 N3 N N2 N Y N 0 4.228 -1.715 -0.79
3 C4 C C1 N Y N 0 0.729 -1.875 -0.172
4 C5 C C2 N Y N 0 1.308 -3.826 -1.259
5 C6 C C3 N Y N 0 3.006 -2.328 -0.852
6 C7 C C4 N Y N 0 4.111 -0.495 -0.16
7 C8 C C5 N N N 0 5.222 0.449 0.089
8 C10 C C6 N N N 0 6.651 1.612 1.615
9 C13 C C7 N N N 0 5.87 1.05 -0.967
10 C15 C C8 N Y N 0 2.073 -1.47 -0.238
11 C17 C C9 N Y N 0 -2.169 0.77 1.369
12 C20 C C10 N Y N 0 -4.549 0.835 -0.039
13 C21 C C11 N Y N 0 -3.712 -0.268 -0.124
14 C22 C C12 N N N 0 -6.987 2.219 -0.321
15 C24 C C13 N N N 0 -5.049 3.132 0.945
16 O2 O O1 N N N 0 -6.663 -0.416 -0.631
17 S S S1 N N N 0 -6.042 0.813 -0.981
18 O1 O O2 N N N 0 -5.623 1.074 -2.314
19 C23 C C14 N N N 0 -6.01 3.399 -0.2
20 C19 C C15 N Y N 0 -4.21 1.903 0.76
21 C18 C C16 N Y N 0 -3.003 1.863 1.456
22 C16 C C17 N Y N 0 -2.524 -0.306 0.577
23 C3 C C18 S N N 0 -1.622 -1.509 0.479
24 C1 C C19 N N N 0 -1.825 -2.399 1.707
25 C2 C C20 N N N 0 -3.283 -2.858 1.769
26 C C C21 N N N 0 -0.909 -3.62 1.608
27 N N N3 N N N 0 -0.226 -1.068 0.42
28 N2 N N4 N Y N 0 2.576 -3.489 -1.344
29 C14 C C22 N Y N 0 2.817 -0.294 0.199
30 N4 N N5 N N N 0 6.89 1.916 -0.743
31 C12 C C23 N N N 0 7.566 2.545 -1.879
32 C11 C C24 N N N 0 7.287 2.205 0.51
33 O O O3 N N N 0 8.21 2.984 0.688
34 C9 C C25 N N N 0 5.622 0.745 1.412
35 H1 H H1 N N N 0 5.055 -2.084 -1.138
36 H10 H H2 N N N 0 0.996 -4.776 -1.669
37 H12 H H3 N N N 0 6.974 1.847 2.618
38 H16 H H4 N N N 0 5.565 0.831 -1.979
39 H18 H H5 N N N 0 -1.238 0.755 1.915
40 H20 H H6 N N N 0 -3.991 -1.103 -0.749
41 H21 H H7 N N N 0 -7.798 2.476 -1.003
42 H22 H H8 N N N 0 -7.392 1.968 0.659
43 H25 H H9 N N N 0 -4.388 3.992 1.051
44 H26 H H10 N N N 0 -5.625 3.025 1.864
45 H24 H H11 N N N 0 -5.45 3.505 -1.129
46 H23 H H12 N N N 0 -6.568 4.315 -0.002
47 H19 H H13 N N N 0 -2.717 2.702 2.073
48 H H H14 N N N 0 -1.864 -2.072 -0.422
49 H5 H H15 N N N 0 -1.583 -1.835 2.608
50 H8 H H16 N N N 0 -3.524 -3.422 0.868
51 H6 H H17 N N N 0 -3.427 -3.493 2.644
52 H7 H H18 N N N 0 -3.935 -1.988 1.839
53 H4 H H19 N N N 0 0.13 -3.293 1.564
54 H3 H H20 N N N 0 -1.053 -4.254 2.483
55 H2 H H21 N N N 0 -1.15 -4.184 0.707
56 H9 H H22 N N N 0 0.029 -0.211 0.796
57 H17 H H23 N N N 0 2.417 0.569 0.709
58 H14 H H24 N N N 0 7.065 3.48 -2.128
59 H13 H H25 N N N 0 8.605 2.748 -1.617
60 H15 H H26 N N N 0 7.533 1.875 -2.738
61 H11 H H27 N N N 0 5.121 0.285 2.251



A1ANY : 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 1.47 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 1.31 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 1.41 N N
14 C9 C10 C C doub 1.36 N N
15 C10 C11 C C sing 1.41 N N
16 O C11 O C doub 1.22 N N
17 C11 N4 C N sing 1.35 N N
18 C12 N4 C N sing 1.46 N N
19 N4 C13 N C sing 1.36 N N
20 C13 C8 C C doub 1.38 N N
21 C7 C14 C C doub 1.36 N Y
22 C14 C15 C C sing 1.46 N Y
23 C15 C4 C C sing 1.41 N Y
24 C6 C15 C C doub 1.41 N Y
25 C3 C16 C C sing 1.51 N N
26 C16 C17 C C doub 1.38 N Y
27 C17 C18 C C sing 1.38 N Y
28 C18 C19 C C doub 1.39 N Y
29 C19 C20 C C sing 1.38 N Y
30 C21 C20 C C doub 1.39 N Y
31 C16 C21 C C sing 1.38 N Y
32 C20 S C S sing 1.77 N N
33 O1 S O S doub 1.42 N N
34 S O2 S O doub 1.42 N N
35 C22 S C S sing 1.82 N N
36 C23 C22 C C sing 1.54 N N
37 C24 C23 C C sing 1.52 N N
38 C19 C24 C C sing 1.5 N N
39 N3 H1 N H sing 0.97 N N
40 C5 H10 C H sing 1.08 N N
41 C10 H12 C H sing 1.08 N N
42 C13 H16 C H sing 1.08 N N
43 C17 H18 C H sing 1.08 N N
44 C21 H20 C H sing 1.08 N N
45 C22 H21 C H sing 1.09 N N
46 C22 H22 C H sing 1.09 N N
47 C24 H25 C H sing 1.09 N N
48 C24 H26 C H sing 1.09 N N
49 C23 H24 C H sing 1.09 N N
50 C23 H23 C H sing 1.09 N N
51 C18 H19 C H sing 1.08 N N
52 C3 H C H sing 1.09 N N
53 C1 H5 C H sing 1.09 N N
54 C2 H8 C H sing 1.09 N N
55 C2 H6 C H sing 1.09 N N
56 C2 H7 C H sing 1.09 N N
57 C H4 C H sing 1.09 N N
58 C H3 C H sing 1.09 N N
59 C H2 C H sing 1.09 N N
60 N H9 N H sing 0.97 N N
61 C14 H17 C H sing 1.08 N N
62 C12 H14 C H sing 1.09 N N
63 C12 H13 C H sing 1.09 N N
64 C12 H15 C H sing 1.09 N N
65 C9 H11 C H sing 1.08 N N



A1ANY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1ANY 7h14 Open in New Window Bound ligand 1 1