Chemical Components in the PDB

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A1AL5 : Summary

Code

A1AL5

One-letter code

X

Molecule name

4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Systematic names

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

Formula

C21 H25 N5 O3 S

Formal charge

0

Molecular weight

427.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC

IUPAC InChI

InChI=1S/C21H25N5O3S/c1-12(2)18(14-7-6-13-5-4-8-30(28,29)17(13)9-14)26-20-15-10-16(21(27)22-3)25-19(15)23-11-24-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1

IUPAC InChI key

HBSNGOMIXYUKLX-SFHVURJKSA-N
A1AL5

wwPDB Information

Atom count

55 (30 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



A1AL5 : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 0.78 -0.595 0.435
2 N3 N N2 N Y N 0 3.983 -2.503 -1.269
3 C4 C C1 N Y N 0 3.116 -0.577 -0.22
4 C5 C C2 N Y N 0 1.867 -1.224 -0.137
5 C6 C C3 S N N 0 -0.509 -1.285 0.512
6 C7 C C4 N Y N 0 -1.62 -0.269 0.586
7 C8 C C5 N Y N 0 -1.47 0.873 1.35
8 C10 C C6 N Y N 0 -3.684 1.594 0.721
9 C13 C C7 N N N 0 -6.469 1.369 -0.364
10 C15 C C8 N N N 0 -4.736 2.652 0.878
11 C17 C C9 N N N 0 -1.888 -2.889 1.842
12 C20 C C10 N Y N 0 4.191 -1.269 -0.814
13 O2 O O1 N N N 0 -4.91 0.447 -2.331
14 S S S1 N N N 0 -5.28 0.146 -0.992
15 O1 O O2 N N N 0 -5.667 -1.169 -0.615
16 C14 C C11 N N N 0 -5.726 2.711 -0.272
17 C9 C C12 N Y N 0 -2.492 1.794 1.416
18 C11 C C13 N Y N 0 -3.819 0.464 -0.052
19 C12 C C14 N Y N 0 -2.792 -0.467 -0.114
20 C16 C C15 N N N 0 -0.541 -2.167 1.761
21 C18 C C16 N N N 0 0.586 -3.199 1.686
22 N2 N N3 N Y N 0 1.763 -2.458 -0.621
23 C19 C C17 N Y N 0 2.799 -3.067 -1.168
24 C3 C C18 N Y N 0 3.6 0.689 0.17
25 N4 N N4 N Y N 0 5.278 -0.442 -0.777
26 C2 C C19 N Y N 0 4.914 0.751 -0.177
27 C1 C C20 N N N 0 5.803 1.898 0.049
28 O O O3 N N N 0 5.376 2.901 0.589
29 N N N5 N N N 0 7.092 1.839 -0.341
30 C C C21 N N N 0 7.978 2.983 -0.115
31 H7 H H1 N N N 0 0.872 0.304 0.789
32 H H H2 N N N 0 -0.643 -1.906 -0.375
33 H8 H H3 N N N 0 -0.553 1.043 1.895
34 H12 H H4 N N N 0 -7.31 1.456 -1.051
35 H11 H H5 N N N 0 -6.824 1.07 0.622
36 H15 H H6 N N N 0 -5.286 2.461 1.8
37 H16 H H7 N N N 0 -4.245 3.621 0.964
38 H19 H H8 N N N 0 -2.022 -3.509 0.956
39 H20 H H9 N N N 0 -1.911 -3.517 2.732
40 H18 H H10 N N N 0 -2.691 -2.154 1.895
41 H13 H H11 N N N 0 -5.192 2.896 -1.203
42 H14 H H12 N N N 0 -6.443 3.513 -0.095
43 H9 H H13 N N N 0 -2.369 2.684 2.016
44 H10 H H14 N N N 0 -2.912 -1.356 -0.716
45 H17 H H15 N N N 0 -0.408 -1.547 2.648
46 H21 H H16 N N N 0 0.452 -3.819 0.8
47 H23 H H17 N N N 0 1.545 -2.685 1.629
48 H22 H H18 N N N 0 0.563 -3.828 2.577
49 H24 H H19 N N N 0 2.668 -4.069 -1.55
50 H6 H H20 N N N 0 3.031 1.468 0.656
51 H1 H H21 N N N 0 6.161 -0.656 -1.117
52 H5 H H22 N N N 0 7.432 1.039 -0.771
53 H4 H H23 N N N 0 8.035 3.194 0.953
54 H2 H H24 N N N 0 8.974 2.752 -0.494
55 H3 H H25 N N N 0 7.585 3.856 -0.637



A1AL5 : Chemical Bonds

Total Number of Bonds: 58
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 C1 N C sing 1.35 N N
3 O C1 O C doub 1.22 N N
4 C1 C2 C C sing 1.47 N N
5 C2 C3 C C doub 1.36 N Y
6 C3 C4 C C sing 1.41 N Y
7 C4 C5 C C doub 1.41 N Y
8 C5 N1 C N sing 1.38 N N
9 N1 C6 N C sing 1.46 N N
10 C6 C7 C C sing 1.51 N N
11 C7 C8 C C doub 1.38 N Y
12 C8 C9 C C sing 1.38 N Y
13 C9 C10 C C doub 1.39 N Y
14 C10 C11 C C sing 1.38 N Y
15 C12 C11 C C doub 1.39 N Y
16 C7 C12 C C sing 1.38 N Y
17 C11 S C S sing 1.77 N N
18 O1 S O S doub 1.42 N N
19 S O2 S O doub 1.42 N N
20 C13 S C S sing 1.82 N N
21 C14 C13 C C sing 1.54 N N
22 C15 C14 C C sing 1.52 N N
23 C10 C15 C C sing 1.5 N N
24 C16 C6 C C sing 1.53 N N
25 C17 C16 C C sing 1.53 N N
26 C18 C16 C C sing 1.53 N N
27 N2 C5 N C sing 1.33 N Y
28 C19 N2 C N doub 1.32 N Y
29 N3 C19 N C sing 1.32 N Y
30 C20 N3 C N doub 1.33 N Y
31 C4 C20 C C sing 1.41 N Y
32 N4 C20 N C sing 1.37 N Y
33 C2 N4 C N sing 1.38 N Y
34 N1 H7 N H sing 0.97 N N
35 C6 H C H sing 1.09 N N
36 C8 H8 C H sing 1.08 N N
37 C13 H12 C H sing 1.09 N N
38 C13 H11 C H sing 1.09 N N
39 C15 H15 C H sing 1.09 N N
40 C15 H16 C H sing 1.09 N N
41 C17 H19 C H sing 1.09 N N
42 C17 H20 C H sing 1.09 N N
43 C17 H18 C H sing 1.09 N N
44 C14 H13 C H sing 1.09 N N
45 C14 H14 C H sing 1.09 N N
46 C9 H9 C H sing 1.08 N N
47 C12 H10 C H sing 1.08 N N
48 C16 H17 C H sing 1.09 N N
49 C18 H21 C H sing 1.09 N N
50 C18 H23 C H sing 1.09 N N
51 C18 H22 C H sing 1.09 N N
52 C19 H24 C H sing 1.08 N N
53 C3 H6 C H sing 1.08 N N
54 N4 H1 N H sing 0.97 N N
55 N H5 N H sing 0.97 N N
56 C H4 C H sing 1.09 N N
57 C H2 C H sing 1.09 N N
58 C H3 C H sing 1.09 N N



A1AL5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AL5 7h08 Open in New Window Bound ligand 1 1