Chemical Components in the PDB

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A1AML : Summary

Code

A1AML

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H20 N4 O3 S

Formal charge

0

Molecular weight

372.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2OCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCC[S](=O)(=O)c4c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCC[S](=O)(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3

IUPAC InChI

InChI=1S/C18H20N4O3S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)26(23,24)8-7-25-14/h3-6,9-11,16H,7-8H2,1-2H3,(H2,19,20,21,22)/t16-/m0/s1

IUPAC InChI key

CZXKHZZOXXFNSF-INIZCTEOSA-N
A1AML

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-11

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1AML : Atoms of Molecule

Total Number of Atoms: 46
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 -3.225 -1.331 0.674
2 N3 N N2 N Y N 0 -6.139 1.488 0.692
3 C4 C C1 N Y N 0 -3.027 -0.131 0.137
4 C5 C C2 N Y N 0 -4.38 -1.646 1.232
5 C6 C C3 N Y N 0 -5.291 0.418 0.782
6 C7 C C4 N Y N 0 -5.515 2.53 0.056
7 C8 C C5 N Y N 0 -4.264 2.173 -0.28
8 C10 C C6 N Y N 0 0.592 -0.075 -0.572
9 C13 C C7 N Y N 0 3.044 1.226 -0.759
10 C15 C C8 N Y N 0 1.681 -0.533 0.146
11 C17 C C9 N N N 0 5.231 1.865 0.073
12 O1 O O1 N N N 0 3.995 -0.015 2.333
13 S S S1 N N N 0 4.259 -0.475 1.015
14 O O O2 N N N 0 4.327 -1.863 0.718
15 C16 C C10 N N N 0 5.678 0.41 0.295
16 O2 O O3 N N N 0 4.21 1.892 -0.913
17 C12 C C11 N Y N 0 1.939 1.686 -1.475
18 C11 C C12 N Y N 0 0.725 1.039 -1.38
19 C14 C C13 N Y N 0 2.897 0.117 0.058
20 C3 C C14 S N N 0 -0.731 -0.789 -0.479
21 C1 C C15 N N N 0 -0.905 -1.701 -1.695
22 C2 C C16 N N N 0 0.228 -2.728 -1.729
23 C C C17 N N N 0 -2.249 -2.427 -1.6
24 N N N3 N N N 0 -1.816 0.194 -0.446
25 C9 C C18 N Y N 0 -4.079 0.798 0.178
26 N2 N N4 N Y N 0 -5.392 -0.808 1.291
27 H1 H H1 N N N 0 -7.049 1.507 1.028
28 H10 H H2 N N N 0 -4.499 -2.632 1.655
29 H11 H H3 N N N 0 -5.961 3.492 -0.146
30 H12 H H4 N N N 0 -3.536 2.785 -0.791
31 H15 H H5 N N N 0 1.581 -1.402 0.778
32 H18 H H6 N N N 0 4.846 2.274 1.008
33 H19 H H7 N N N 0 6.08 2.46 -0.263
34 H16 H H8 N N N 0 5.956 -0.043 -0.657
35 H17 H H9 N N N 0 6.523 0.381 0.983
36 H14 H H10 N N N 0 2.034 2.555 -2.109
37 H13 H H11 N N N 0 -0.124 1.403 -1.939
38 H H H12 N N N 0 -0.757 -1.389 0.431
39 H5 H H13 N N N 0 -0.88 -1.101 -2.605
40 H7 H H14 N N N 0 0.202 -3.328 -0.819
41 H6 H H15 N N N 0 0.104 -3.378 -2.596
42 H8 H H16 N N N 0 1.185 -2.211 -1.797
43 H2 H H17 N N N 0 -3.056 -1.694 -1.576
44 H3 H H18 N N N 0 -2.373 -3.076 -2.467
45 H4 H H19 N N N 0 -2.275 -3.026 -0.69
46 H9 H H20 N N N 0 -1.685 1.074 -0.834



A1AML : Chemical Bonds

Total Number of Bonds: 49
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 1.37 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 1.39 N Y
21 C15 C14 C C doub 1.38 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 O2 C17 O C sing 1.42 N N
29 C13 O2 C O sing 1.35 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 H16 C H sing 1.09 N N
38 C16 H17 C H sing 1.09 N N
39 C12 H14 C H sing 1.08 N N
40 C11 H13 C H sing 1.08 N N
41 C3 H C H sing 1.09 N N
42 C1 H5 C H sing 1.09 N N
43 C2 H7 C H sing 1.09 N N
44 C2 H6 C H sing 1.09 N N
45 C2 H8 C H sing 1.09 N N
46 C H2 C H sing 1.09 N N
47 C H3 C H sing 1.09 N N
48 C H4 C H sing 1.09 N N
49 N H9 N H sing 0.97 N N



A1AML : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AML 7h0j Open in New Window Bound ligand 2 1