Chemical Components in the PDB

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A1AI7 : Summary

Code

A1AI7

One-letter code

X

Molecule name

(3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
OpenEye OEToolkits 2.0.7 ~{N}-[[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]methyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C11 H15 N5 O2 S

Formal charge

0

Molecular weight

281.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S1(=O)CCCC(CNc2ncnc3[NH]ncc32)C1
SMILES CACTVS 3.385 O=[S]1(=O)CCC[CH](CNc2ncnc3[nH]ncc23)C1
SMILES OpenEye OEToolkits 2.0.7 c1c2c([nH]n1)ncnc2NCC3CCCS(=O)(=O)C3
Canonical SMILES CACTVS 3.385 O=[S]1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c2c([nH]n1)ncnc2NC[C@@H]3CCCS(=O)(=O)C3

IUPAC InChI

InChI=1S/C11H15N5O2S/c17-19(18)3-1-2-8(6-19)4-12-10-9-5-15-16-11(9)14-7-13-10/h5,7-8H,1-4,6H2,(H2,12,13,14,15,16)/t8-/m0/s1

IUPAC InChI key

NIEGNBSQCXGIRB-QMMMGPOBSA-N
A1AI7

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-01

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1AI7 : Atoms of Molecule

Total Number of Atoms: 34
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 -2.419 -1.744 -0.217
2 N3 N N2 N Y N 0 -5.445 0.911 0.196
3 C4 C C1 N N N 0 0.243 -0.898 -0.068
4 C5 C C2 N Y N 0 -2.181 -0.454 -0.008
5 C6 C C3 N Y N 0 -3.654 -2.207 -0.298
6 C7 C C4 N Y N 0 -4.576 -0.126 0.033
7 C8 C C5 N Y N 0 -3.427 1.803 0.35
8 C10 C C6 N N N 0 2.73 -1.1 0.038
9 O1 O O1 N N N 0 4.202 0.466 1.572
10 S S S1 N N N 0 4.273 -0.179 0.308
11 O O O2 N N N 0 5.37 -1.037 0.026
12 C3 C C7 S N N 0 1.555 -0.121 0.063
13 C2 C C8 N N N 0 1.675 0.868 -1.092
14 C1 C C9 N N N 0 2.838 1.828 -0.86
15 C C C10 N N N 0 4.167 1.082 -0.995
16 N N N3 N N N 0 -0.887 0.023 0.075
17 C9 C C11 N Y N 0 -3.28 0.417 0.127
18 N4 N N4 N Y N 0 -4.699 2.081 0.388
19 N2 N N5 N Y N 0 -4.71 -1.435 -0.179
20 H H H1 N N N 0 -6.412 0.85 0.181
21 H9 H H2 N N N 0 0.201 -1.376 -1.047
22 H8 H H3 N N N 0 0.193 -1.66 0.71
23 H11 H H4 N N N 0 -3.8 -3.264 -0.469
24 H12 H H5 N N N 0 -2.622 2.512 0.468
25 H14 H H6 N N N 0 2.768 -1.6 -0.93
26 H13 H H7 N N N 0 2.606 -1.842 0.827
27 H7 H H8 N N N 0 1.558 0.425 1.007
28 H6 H H9 N N N 0 1.842 0.319 -2.019
29 H5 H H10 N N N 0 0.75 1.439 -1.175
30 H4 H H11 N N N 0 2.797 2.631 -1.596
31 H3 H H12 N N N 0 2.763 2.251 0.142
32 H2 H H13 N N N 0 4.993 1.786 -0.889
33 H1 H H14 N N N 0 4.218 0.602 -1.972
34 H10 H H15 N N N 0 -0.727 0.967 0.228



A1AI7 : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O S O S doub 1.42 N N
2 S O1 S O doub 1.42 N N
3 S C S C sing 1.82 N N
4 C C1 C C sing 1.53 N N
5 C1 C2 C C sing 1.53 N N
6 C2 C3 C C sing 1.53 N N
7 C4 C3 C C sing 1.53 N N
8 N C4 N C sing 1.46 N N
9 C5 N C N sing 1.38 N N
10 C5 N1 C N doub 1.33 N Y
11 N1 C6 N C sing 1.32 N Y
12 C6 N2 C N doub 1.31 N Y
13 N2 C7 N C sing 1.33 N Y
14 C7 N3 C N sing 1.36 N Y
15 N3 N4 N N sing 1.4 N Y
16 N4 C8 N C doub 1.3 N Y
17 C8 C9 C C sing 1.41 N Y
18 C9 C5 C C sing 1.41 N Y
19 C7 C9 C C doub 1.41 N Y
20 C3 C10 C C sing 1.53 N N
21 C10 S C S sing 1.82 N N
22 N3 H N H sing 0.97 N N
23 C4 H9 C H sing 1.09 N N
24 C4 H8 C H sing 1.09 N N
25 C6 H11 C H sing 1.08 N N
26 C8 H12 C H sing 1.08 N N
27 C10 H14 C H sing 1.09 N N
28 C10 H13 C H sing 1.09 N N
29 C3 H7 C H sing 1.09 N N
30 C2 H6 C H sing 1.09 N N
31 C2 H5 C H sing 1.09 N N
32 C1 H4 C H sing 1.09 N N
33 C1 H3 C H sing 1.09 N N
34 C H2 C H sing 1.09 N N
35 C H1 C H sing 1.09 N N
36 N H10 N H sing 0.97 N N



A1AI7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AI7 7gz0 Open in New Window Bound ligand 1 1