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HWQ : Summary
Code ![](/pdbe/static/images/help.png)
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HWQ
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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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3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
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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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C16 H22 N6 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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330.451 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3 |
Canonical SMILES
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CACTVS |
3.385 |
CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H22N6S/c1-21(10-3-7-17)15-14-13(6-11-23-14)19-16(20-15)22(2)12-4-8-18-9-5-12/h6,11-12,18H,3-5,8-10H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZZVMFUZVPCVUGH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (23 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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2019-01-02
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-01
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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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HWQ : Atoms of Molecule
Total Number of Atoms: 45
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-2.897 |
-1.649 |
0.004 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-4.309 |
-2.182 |
-0.246 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-4.293 |
-3.653 |
-0.201 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.625 |
0.33 |
-0.042 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.658 |
0.0 |
-0.018 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-0.098 |
2.197 |
-0.087 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-0.039 |
3.599 |
-0.129 |
8 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-4.281 |
-4.789 |
-0.166 |
9 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
-0.578 |
-0.484 |
-0.011 |
10 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
0.907 |
1.291 |
-0.055 |
11 |
C9 |
C |
C8 |
N |
Y |
N |
0 |
-1.409 |
1.717 |
-0.081 |
12 |
C8 |
C |
C9 |
N |
Y |
N |
0 |
-1.206 |
4.224 |
-0.154 |
13 |
N |
N |
N4 |
N |
N |
N |
0 |
-2.913 |
-0.181 |
-0.04 |
14 |
C |
C |
C10 |
N |
N |
N |
0 |
-3.697 |
0.371 |
1.072 |
15 |
S |
S |
S1 |
N |
Y |
N |
0 |
-2.529 |
3.071 |
-0.128 |
16 |
N4 |
N |
N5 |
N |
N |
N |
0 |
1.723 |
-0.886 |
0.015 |
17 |
C10 |
C |
C11 |
N |
N |
N |
0 |
1.474 |
-2.329 |
0.056 |
18 |
C11 |
C |
C12 |
N |
N |
N |
0 |
3.098 |
-0.38 |
0.007 |
19 |
C15 |
C |
C13 |
N |
N |
N |
0 |
3.82 |
-0.842 |
1.276 |
20 |
C14 |
C |
C14 |
N |
N |
N |
0 |
5.273 |
-0.362 |
1.233 |
21 |
N5 |
N |
N6 |
N |
N |
N |
0 |
5.936 |
-0.909 |
0.043 |
22 |
C13 |
C |
C15 |
N |
N |
N |
0 |
5.288 |
-0.44 |
-1.189 |
23 |
C12 |
C |
C16 |
N |
N |
N |
0 |
3.836 |
-0.923 |
-1.219 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.553 |
-1.979 |
0.984 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.224 |
-2.029 |
-0.764 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-4.982 |
-1.802 |
0.523 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-4.654 |
-1.852 |
-1.226 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.899 |
4.134 |
-0.14 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.327 |
5.297 |
-0.187 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.258 |
0.055 |
2.019 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.692 |
1.46 |
1.015 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.723 |
0.009 |
1.009 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.418 |
-2.718 |
-0.961 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.287 |
-2.823 |
0.59 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.533 |
-2.521 |
0.571 |
36 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.084 |
0.71 |
-0.027 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
3.323 |
-0.423 |
2.151 |
38 |
H15 |
H |
H15 |
N |
N |
N |
0 |
3.798 |
-1.931 |
1.331 |
39 |
H16 |
H |
H16 |
N |
N |
N |
0 |
5.294 |
0.727 |
1.192 |
40 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.794 |
-0.702 |
2.128 |
41 |
H18 |
H |
H18 |
N |
N |
N |
0 |
5.964 |
-1.917 |
0.076 |
42 |
H20 |
H |
H20 |
N |
N |
N |
0 |
5.31 |
0.649 |
-1.218 |
43 |
H21 |
H |
H21 |
N |
N |
N |
0 |
5.821 |
-0.837 |
-2.053 |
44 |
H22 |
H |
H22 |
N |
N |
N |
0 |
3.815 |
-2.013 |
-1.203 |
45 |
H23 |
H |
H23 |
N |
N |
N |
0 |
3.352 |
-0.562 |
-2.126 |
HWQ : Chemical Bonds
Total Number of Bonds: 47
HWQ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
HWQ |
6qdb ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723426686850) |
Bound ligand
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2 |
1 |
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