Chemical Components in the PDB

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A1ALS : Summary

Code

A1ALS

One-letter code

X

Molecule name

N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-thiophen-5-yl)-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C14 H20 N4 S

Formal charge

0

Molecular weight

276.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]ccc12)C=1CCCS=1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C1=SCCC1)Nc2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](C1=SCCC1)Nc2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C14H20N4S/c1-9(2)12(11-4-3-7-19-11)18-14-10-5-6-15-13(10)16-8-17-14/h5-6,8-9,12,19H,3-4,7H2,1-2H3,(H2,15,16,17,18)/t12-/m0/s1

IUPAC InChI key

CSWDEIWTSLDYRE-LBPRGKRZSA-N
A1ALS

wwPDB Information

Atom count

39 (19 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



A1ALS : Atoms of Molecule

Total Number of Atoms: 39
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 -1.567 -1.403 0.825
2 N3 N N2 N Y N 0 -4.485 1.263 -0.08
3 C4 C C1 N Y N 0 -1.285 -0.243 0.241
4 C5 C C2 N Y N 0 -2.811 -1.727 1.13
5 C6 C C3 N Y N 0 -3.651 0.247 0.298
6 C7 C C4 N Y N 0 -3.759 2.278 -0.65
7 C8 C C5 N Y N 0 -2.455 1.956 -0.657
8 C10 C C6 N N N 0 2.398 -0.07 0.375
9 C13 C C7 N N N 0 4.398 1.493 -0.09
10 C2 C C8 N N N 0 -0.006 -2.73 -0.963
11 C1 C C9 N N N 0 1.248 -1.854 -0.907
12 C C C10 N N N 0 1.413 -1.114 -2.236
13 C3 C C11 S N N 0 1.11 -0.838 0.228
14 S S S1 N N N 0 2.572 1.454 0.073
15 C12 C C12 N N N 0 4.801 0.411 0.952
16 C11 C C13 N N N 0 3.702 -0.655 0.838
17 N N N3 N N N 0 0.019 0.091 -0.078
18 C9 C C14 N Y N 0 -2.343 0.634 -0.045
19 N2 N N4 N Y N 0 -3.833 -0.937 0.881
20 H H H1 N N N 0 -5.448 1.265 0.036
21 H10 H H2 N N N 0 -2.997 -2.68 1.605
22 H11 H H3 N N N 0 -4.174 3.197 -1.035
23 H12 H H4 N N N 0 -1.646 2.559 -1.042
24 H16 H H5 N N N 0 4.709 1.211 -1.096
25 H15 H H6 N N N 0 4.797 2.47 0.183
26 H7 H H7 N N N 0 0.14 -3.526 -1.693
27 H5 H H8 N N N 0 -0.188 -3.166 0.019
28 H6 H H9 N N N 0 -0.861 -2.121 -1.256
29 H4 H H10 N N N 0 2.121 -2.481 -0.73
30 H1 H H11 N N N 0 0.539 -0.487 -2.414
31 H3 H H12 N N N 0 2.306 -0.49 -2.196
32 H2 H H13 N N N 0 1.511 -1.838 -3.045
33 H8 H H14 N N N 0 0.89 -1.361 1.159
34 H17 H H15 N N N 0 5.773 -0.015 0.702
35 H14 H H16 N N N 0 4.82 0.837 1.956
36 H18 H H17 N N N 0 3.556 -1.12 1.813
37 H13 H H18 N N N 0 4.02 -1.419 0.128
38 H9 H H19 N N N 0 0.212 0.941 -0.504
39 H19 H H20 N N N 0 2.363 2.026 1.273



A1ALS : Chemical Bonds

Total Number of Bonds: 41
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 C1 C2 C C sing 1.53 N N
3 C3 C1 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 1.32 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 C10 C3 C C sing 1.51 N N
17 C10 C11 C C sing 1.5 N N
18 C11 C12 C C sing 1.54 N N
19 C12 C13 C C sing 1.56 N N
20 C13 S C S sing 1.83 N N
21 S C10 S C doub 1.56 N N
22 N3 H N H sing 0.97 N N
23 C5 H10 C H sing 1.08 N N
24 C7 H11 C H sing 1.08 N N
25 C8 H12 C H sing 1.08 N N
26 C13 H16 C H sing 1.09 N N
27 C13 H15 C H sing 1.09 N N
28 C2 H7 C H sing 1.09 N N
29 C2 H5 C H sing 1.09 N N
30 C2 H6 C H sing 1.09 N N
31 C1 H4 C H sing 1.09 N N
32 C H1 C H sing 1.09 N N
33 C H3 C H sing 1.09 N N
34 C H2 C H sing 1.09 N N
35 C3 H8 C H sing 1.09 N N
36 C12 H17 C H sing 1.09 N N
37 C12 H14 C H sing 1.09 N N
38 C11 H18 C H sing 1.09 N N
39 C11 H13 C H sing 1.09 N N
40 N H9 N H sing 0.97 N N
41 S H19 S H sing 1.35 N N



A1ALS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1ALS 7h02 Open in New Window Bound ligand 1 1