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NWZ : Summary
Code ![](/pdbe/static/images/help.png)
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NWZ
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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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(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-piperidin-4-yl-oxolane-2-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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C15 H21 N7 O4
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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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363.372 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 |
Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NC4CCNCC4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NC4CCNCC4)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NC4CCNCC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NC4CCNCC4)O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H21N7O4/c16-12-8-13(19-5-18-12)22(6-20-8)15-10(24)9(23)11(26-15)14(25)21-7-1-3-17-4-2-7/h5-7,9-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t9-,10+,11-,15+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MPKBIMHULNDLPU-BQVMBELUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (26 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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2020-01-02
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-28
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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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NWZ : Atoms of Molecule
Total Number of Atoms: 47
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C13 |
C |
C1 |
S |
N |
N |
0 |
-1.004 |
0.672 |
0.736 |
2 |
C17 |
C |
C2 |
N |
N |
N |
0 |
-5.878 |
0.524 |
0.786 |
3 |
C20 |
C |
C3 |
N |
N |
N |
0 |
-6.189 |
-1.619 |
-1.137 |
4 |
C21 |
C |
C4 |
N |
N |
N |
0 |
-4.876 |
-0.838 |
-1.049 |
5 |
C02 |
C |
C5 |
N |
Y |
N |
0 |
5.857 |
-0.996 |
-0.196 |
6 |
C03 |
C |
C6 |
N |
Y |
N |
0 |
4.457 |
-1.082 |
-0.109 |
7 |
C05 |
C |
C7 |
N |
Y |
N |
0 |
2.354 |
-1.609 |
-0.071 |
8 |
C07 |
C |
C8 |
R |
N |
N |
0 |
1.281 |
0.595 |
0.528 |
9 |
C08 |
C |
C9 |
R |
N |
N |
0 |
0.811 |
1.313 |
-0.756 |
10 |
C09 |
C |
C10 |
S |
N |
N |
0 |
-0.727 |
1.365 |
-0.616 |
11 |
C14 |
C |
C11 |
N |
N |
N |
0 |
-2.266 |
-0.149 |
0.656 |
12 |
C16 |
C |
C12 |
N |
N |
N |
0 |
-4.68 |
-0.34 |
0.386 |
13 |
C18 |
C |
C13 |
N |
N |
N |
0 |
-7.162 |
-0.297 |
0.645 |
14 |
C23 |
C |
C14 |
N |
Y |
N |
0 |
3.74 |
0.081 |
0.219 |
15 |
C25 |
C |
C15 |
N |
Y |
N |
0 |
5.718 |
1.245 |
0.339 |
16 |
N01 |
N |
N1 |
N |
N |
N |
0 |
6.616 |
-2.107 |
-0.521 |
17 |
N04 |
N |
N2 |
N |
Y |
N |
0 |
3.552 |
-2.076 |
-0.272 |
18 |
N06 |
N |
N3 |
N |
Y |
N |
0 |
2.417 |
-0.282 |
0.235 |
19 |
N15 |
N |
N4 |
N |
N |
N |
0 |
-3.453 |
0.458 |
0.463 |
20 |
N19 |
N |
N5 |
N |
N |
N |
0 |
-7.305 |
-0.749 |
-0.745 |
21 |
N24 |
N |
N6 |
N |
Y |
N |
0 |
4.406 |
1.211 |
0.432 |
22 |
N26 |
N |
N7 |
N |
Y |
N |
0 |
6.435 |
0.178 |
0.035 |
23 |
O10 |
O |
O1 |
N |
N |
N |
0 |
-1.182 |
2.719 |
-0.587 |
24 |
O11 |
O |
O2 |
N |
N |
N |
0 |
1.353 |
2.634 |
-0.818 |
25 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-6.339 |
-1.963 |
-2.161 |
26 |
O12 |
O |
O3 |
N |
N |
N |
0 |
0.14 |
-0.181 |
0.955 |
27 |
O22 |
O |
O4 |
N |
N |
N |
0 |
-2.212 |
-1.356 |
0.765 |
28 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.084 |
1.412 |
1.533 |
29 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.765 |
0.847 |
1.821 |
30 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.931 |
1.398 |
0.136 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.444 |
-2.187 |
-0.136 |
32 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-6.146 |
-2.478 |
-0.468 |
33 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.046 |
-1.489 |
-1.325 |
34 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.912 |
0.013 |
-1.729 |
35 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.552 |
1.323 |
1.293 |
36 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.095 |
0.741 |
-1.64 |
37 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.203 |
0.818 |
-1.43 |
38 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-4.604 |
-1.193 |
1.06 |
39 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-7.115 |
-1.162 |
1.305 |
40 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-8.019 |
0.32 |
0.915 |
41 |
H15 |
H |
H15 |
N |
N |
N |
0 |
6.228 |
2.18 |
0.518 |
42 |
H16 |
H |
H16 |
N |
N |
N |
0 |
7.581 |
-2.034 |
-0.582 |
43 |
H17 |
H |
H17 |
N |
N |
N |
0 |
6.182 |
-2.959 |
-0.687 |
44 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-3.496 |
1.423 |
0.376 |
45 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-8.191 |
-1.212 |
-0.886 |
46 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-2.133 |
2.811 |
-0.441 |
47 |
H22 |
H |
H22 |
N |
N |
N |
0 |
1.043 |
3.151 |
-1.574 |
NWZ : Chemical Bonds
Total Number of Bonds: 50
NWZ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
NWZ |
6ttw ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724256837548) |
Bound ligand
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1 |
1 |
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