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A1ANI : Summary
Code ![](/pdbe/static/images/help.png)
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A1ANI
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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4-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C22 H25 N7 O2 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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451.545 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2nc(NC(C)=O)sc2c1)C(C)C |
SMILES
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CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H25N7O2S/c1-5-23-21(31)16-9-14-19(27-16)24-10-25-20(14)29-18(11(2)3)13-6-7-15-17(8-13)32-22(28-15)26-12(4)30/h6-11,18H,5H2,1-4H3,(H,23,31)(H,26,28,30)(H2,24,25,27,29)/t18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AZJTVWHOYVAUON-SFHVURJKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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57 (32 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2024-04-15
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Last modified at ![](/pdbe/static/images/help.png)
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2024-05-10
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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A1ANI : Atoms of Molecule
Total Number of Atoms: 57
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 |
0.947 |
-1.036 |
0.307 |
2 |
N3 |
N |
N2 |
N |
N |
N |
0 |
-7.111 |
1.24 |
-0.703 |
3 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
3.577 |
0.62 |
0.209 |
4 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
3.29 |
-0.693 |
-0.219 |
5 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
2.138 |
-1.504 |
-0.209 |
6 |
C7 |
C |
C4 |
S |
N |
N |
0 |
-0.239 |
-1.895 |
0.308 |
7 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
-1.479 |
-1.039 |
0.329 |
8 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
-2.643 |
0.892 |
1.144 |
9 |
C13 |
C |
C7 |
N |
N |
N |
0 |
-7.468 |
2.373 |
-0.066 |
10 |
C15 |
C |
C8 |
N |
Y |
N |
0 |
-3.718 |
-0.598 |
-0.419 |
11 |
C17 |
C |
C9 |
N |
N |
N |
0 |
-0.218 |
-2.793 |
1.546 |
12 |
C20 |
C |
C10 |
N |
Y |
N |
0 |
3.364 |
-3.187 |
-1.205 |
13 |
C21 |
C |
C11 |
N |
Y |
N |
0 |
4.479 |
-1.224 |
-0.758 |
14 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-6.688 |
2.917 |
0.687 |
15 |
C14 |
C |
C12 |
N |
N |
N |
0 |
-8.837 |
2.963 |
-0.288 |
16 |
C12 |
C |
C13 |
N |
Y |
N |
0 |
-5.852 |
0.698 |
-0.499 |
17 |
N2 |
N |
N3 |
N |
Y |
N |
0 |
-4.954 |
1.197 |
0.278 |
18 |
S |
S |
S1 |
N |
Y |
N |
0 |
-5.256 |
-0.769 |
-1.262 |
19 |
C11 |
C |
C14 |
N |
Y |
N |
0 |
-3.774 |
0.553 |
0.373 |
20 |
C9 |
C |
C15 |
N |
Y |
N |
0 |
-1.52 |
0.103 |
1.116 |
21 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-2.57 |
-1.387 |
-0.436 |
22 |
C19 |
C |
C17 |
N |
N |
N |
0 |
-1.457 |
-3.69 |
1.547 |
23 |
C18 |
C |
C18 |
N |
N |
N |
0 |
1.041 |
-3.662 |
1.524 |
24 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
2.227 |
-2.732 |
-0.71 |
25 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
4.465 |
-2.467 |
-1.236 |
26 |
N6 |
N |
N6 |
N |
Y |
N |
0 |
5.441 |
-0.259 |
-0.655 |
27 |
C3 |
C |
C19 |
N |
Y |
N |
0 |
4.886 |
0.866 |
-0.07 |
28 |
C2 |
C |
C20 |
N |
N |
N |
0 |
5.597 |
2.119 |
0.212 |
29 |
O |
O |
O2 |
N |
N |
N |
0 |
5.011 |
3.046 |
0.739 |
30 |
N |
N |
N7 |
N |
N |
N |
0 |
6.899 |
2.243 |
-0.113 |
31 |
C1 |
C |
C21 |
N |
N |
N |
0 |
7.609 |
3.493 |
0.169 |
32 |
C |
C |
C22 |
N |
N |
N |
0 |
9.062 |
3.371 |
-0.295 |
33 |
H9 |
H |
H1 |
N |
N |
N |
0 |
0.897 |
-0.139 |
0.674 |
34 |
H12 |
H |
H2 |
N |
N |
N |
0 |
-7.735 |
0.805 |
-1.305 |
35 |
H8 |
H |
H3 |
N |
N |
N |
0 |
2.883 |
1.307 |
0.67 |
36 |
H |
H |
H4 |
N |
N |
N |
0 |
-0.241 |
-2.513 |
-0.59 |
37 |
H11 |
H |
H5 |
N |
N |
N |
0 |
-2.661 |
1.776 |
1.765 |
38 |
H17 |
H |
H6 |
N |
N |
N |
0 |
-0.217 |
-2.174 |
2.444 |
39 |
H24 |
H |
H7 |
N |
N |
N |
0 |
3.391 |
-4.191 |
-1.602 |
40 |
H15 |
H |
H8 |
N |
N |
N |
0 |
-9.391 |
2.34 |
-0.991 |
41 |
H13 |
H |
H9 |
N |
N |
N |
0 |
-9.373 |
3.006 |
0.66 |
42 |
H14 |
H |
H10 |
N |
N |
N |
0 |
-8.737 |
3.969 |
-0.695 |
43 |
H10 |
H |
H11 |
N |
N |
N |
0 |
-0.661 |
0.374 |
1.711 |
44 |
H16 |
H |
H12 |
N |
N |
N |
0 |
-2.535 |
-2.274 |
-1.051 |
45 |
H21 |
H |
H13 |
N |
N |
N |
0 |
-1.459 |
-4.309 |
0.649 |
46 |
H22 |
H |
H14 |
N |
N |
N |
0 |
-1.442 |
-4.33 |
2.429 |
47 |
H23 |
H |
H15 |
N |
N |
N |
0 |
-2.354 |
-3.071 |
1.562 |
48 |
H19 |
H |
H16 |
N |
N |
N |
0 |
1.924 |
-3.023 |
1.524 |
49 |
H18 |
H |
H17 |
N |
N |
N |
0 |
1.056 |
-4.302 |
2.406 |
50 |
H20 |
H |
H18 |
N |
N |
N |
0 |
1.04 |
-4.281 |
0.627 |
51 |
H1 |
H |
H19 |
N |
N |
N |
0 |
6.362 |
-0.347 |
-0.948 |
52 |
H7 |
H |
H20 |
N |
N |
N |
0 |
7.367 |
1.504 |
-0.533 |
53 |
H6 |
H |
H21 |
N |
N |
N |
0 |
7.126 |
4.313 |
-0.363 |
54 |
H5 |
H |
H22 |
N |
N |
N |
0 |
7.585 |
3.691 |
1.24 |
55 |
H3 |
H |
H23 |
N |
N |
N |
0 |
9.545 |
2.551 |
0.237 |
56 |
H2 |
H |
H24 |
N |
N |
N |
0 |
9.086 |
3.172 |
-1.366 |
57 |
H4 |
H |
H25 |
N |
N |
N |
0 |
9.59 |
4.301 |
-0.085 |
A1ANI : Chemical Bonds
Total Number of Bonds: 60
A1ANI : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
A1ANI |
7h0s ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725595935875) |
Bound ligand
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2 |
1 |
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