Chemical Components in the PDB

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NWW : Summary

Code

NWW

One-letter code

X

Molecule name

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

Formula

C10 H12 N6 O4

Formal charge

0

Molecular weight

280.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)N)O)O)N
Canonical SMILES CACTVS 3.385 NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)N)O)O)N

IUPAC InChI

InChI=1S/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1

IUPAC InChI key

BLMHAOGGJQDPLX-LKCKTBJASA-N
NWW

wwPDB Information

Atom count

32 (20 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



NWW : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 1.914 -0.198 -0.28
2 C5 C C2 N Y N 0 2.834 0.765 0.167
3 C6 C C3 N Y N 0 4.2 0.434 0.155
4 C8 C C4 N Y N 0 0.855 1.635 0.336
5 N1 N N1 N Y N 0 4.555 -0.771 -0.279
6 N3 N N2 N Y N 0 2.364 -1.377 -0.696
7 C2 C C5 N Y N 0 3.653 -1.644 -0.69
8 CAW C C6 N N N 0 -3.978 1.072 -0.232
9 CBB C C7 S N N 0 -2.66 -0.868 0.651
10 CBC C C8 R N N 0 -1.131 -1.088 0.68
11 CBD C C9 S N N 0 -2.882 0.085 -0.544
12 CBE C C10 R N N 0 -0.607 -0.243 -0.502
13 N6 N N3 N N N 0 5.152 1.341 0.584
14 N7 N N4 N Y N 0 2.122 1.859 0.529
15 OAD O O2 N N N 0 -3.34 -2.106 0.437
16 N9 N N5 N Y N 0 0.674 0.377 -0.157
17 NAT N N6 N N N 0 -5.241 0.64 -0.047
18 OAC O O1 N N N 0 -3.723 2.254 -0.147
19 OAE O O3 N N N 0 -0.82 -2.469 0.486
20 OAU O O4 N N N 0 -1.622 0.77 -0.71
21 H1 H H1 N N N 0 0.063 2.339 0.543
22 H2 H H2 N N N 0 3.986 -2.612 -1.035
23 H3 H H3 N N N 0 -2.997 -0.404 1.578
24 H4 H H4 N N N 0 -0.712 -0.73 1.621
25 H5 H H5 N N N 0 -3.128 -0.482 -1.442
26 H6 H H6 N N N 0 -0.501 -0.862 -1.393
27 H7 H H7 N N N 0 4.88 2.218 0.898
28 H8 H H8 N N N 0 6.092 1.101 0.57
29 H9 H H9 N N N 0 -5.445 -0.306 -0.115
30 H10 H H10 N N N 0 -5.946 1.275 0.154
31 H11 H H11 N N N 0 -4.302 -2.023 0.38
32 H12 H H12 N N N 0 -1.126 -3.046 1.199



NWW : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAC CAW O C doub 1.21 N N
2 N7 C8 N C doub 1.3 N Y
3 N7 C5 N C sing 1.35 N Y
4 C8 N9 C N sing 1.36 N Y
5 N6 C6 N C sing 1.38 N N
6 CAW NAT C N sing 1.35 N N
7 CAW CBD C C sing 1.51 N N
8 C5 C6 C C doub 1.41 N Y
9 C5 C4 C C sing 1.4 N Y
10 N9 C4 N C sing 1.37 N Y
11 N9 CBE N C sing 1.46 N N
12 C6 N1 C N sing 1.33 N Y
13 CBC CBE C C sing 1.54 N N
14 CBC CBB C C sing 1.55 N N
15 CBC OAE C O sing 1.43 N N
16 OAU CBD O C sing 1.44 N N
17 OAU CBE O C sing 1.45 N N
18 CBD CBB C C sing 1.54 N N
19 C4 N3 C N doub 1.33 N Y
20 CBB OAD C O sing 1.43 N N
21 N1 C2 N C doub 1.32 N Y
22 N3 C2 N C sing 1.32 N Y
23 C8 H1 C H sing 1.08 N N
24 C2 H2 C H sing 1.08 N N
25 CBB H3 C H sing 1.09 N N
26 CBC H4 C H sing 1.09 N N
27 CBD H5 C H sing 1.09 N N
28 CBE H6 C H sing 1.09 N N
29 N6 H7 N H sing 0.97 N N
30 N6 H8 N H sing 0.97 N N
31 NAT H9 N H sing 0.97 N N
32 NAT H10 N H sing 0.97 N N
33 OAD H11 O H sing 0.97 N N
34 OAE H12 O H sing 0.97 N N



NWW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NWW 6ttv Open in New Window Bound ligand 1 1