Chemical Components in the PDB

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NWZ : Summary

Code

NWZ

One-letter code

X

Molecule name

(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-piperidin-4-yl-oxolane-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-piperidin-4-yl-oxolane-2-carboxamide

Formula

C15 H21 N7 O4

Formal charge

0

Molecular weight

363.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NC4CCNCC4
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NC4CCNCC4)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NC4CCNCC4
Canonical SMILES 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

IUPAC InChI

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

MPKBIMHULNDLPU-BQVMBELUSA-N
NWZ

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-02

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 N19 C N sing 1.47 N N
2 C18 C17 C C sing 1.53 N N
3 N19 C20 N C sing 1.47 N N
4 C20 C21 C C sing 1.53 N N
5 C17 C16 C C sing 1.53 N N
6 C16 C21 C C sing 1.53 N N
7 C16 N15 C N sing 1.47 N N
8 O22 C14 O C doub 1.21 N N
9 N04 C05 N C doub 1.3 N Y
10 N04 C03 N C sing 1.35 N Y
11 C05 N06 C N sing 1.36 N Y
12 N15 C14 N C sing 1.35 N N
13 C14 C13 C C sing 1.51 N N
14 N01 C02 N C sing 1.38 N N
15 C03 C02 C C doub 1.41 N Y
16 C03 C23 C C sing 1.41 N Y
17 N06 C07 N C sing 1.46 N N
18 N06 C23 N C sing 1.37 N Y
19 C08 C09 C C sing 1.55 N N
20 C08 C07 C C sing 1.54 N N
21 C08 O11 C O sing 1.43 N N
22 C02 N26 C N sing 1.33 N Y
23 O12 C13 O C sing 1.44 N N
24 O12 C07 O C sing 1.44 N N
25 C13 C09 C C sing 1.54 N N
26 C09 O10 C O sing 1.43 N N
27 C23 N24 C N doub 1.33 N Y
28 N26 C25 N C doub 1.32 N Y
29 N24 C25 N C sing 1.32 N Y
30 C13 H1 C H sing 1.09 N N
31 C17 H2 C H sing 1.09 N N
32 C17 H3 C H sing 1.09 N N
33 C20 H4 C H sing 1.09 N N
34 C20 H5 C H sing 1.09 N N
35 C21 H6 C H sing 1.09 N N
36 C21 H7 C H sing 1.09 N N
37 C05 H8 C H sing 1.08 N N
38 C07 H9 C H sing 1.09 N N
39 C08 H10 C H sing 1.09 N N
40 C09 H11 C H sing 1.09 N N
41 C16 H12 C H sing 1.09 N N
42 C18 H13 C H sing 1.09 N N
43 C18 H14 C H sing 1.09 N N
44 C25 H15 C H sing 1.08 N N
45 N01 H16 N H sing 0.97 N N
46 N01 H17 N H sing 0.97 N N
47 N15 H18 N H sing 0.97 N N
48 N19 H19 N H sing 1.01 N N
49 O10 H21 O H sing 0.97 N N
50 O11 H22 O H sing 0.97 N N



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 Bound ligand 1 1