Chemical Components in the PDB

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UO8 : Summary

Code

UO8

One-letter code

X

Molecule name

2-azanyl-9-cyclohexyl-3~{H}-purine-6-thione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-9-cyclohexyl-3~{H}-purine-6-thione

Formula

C11 H15 N5 S

Formal charge

0

Molecular weight

249.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=NC(=S)c2ncn(C3CCCCC3)c2N1
SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1C3CCCCC3)NC(=NC2=S)N
Canonical SMILES CACTVS 3.385 NC1=NC(=S)c2ncn(C3CCCCC3)c2N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1C3CCCCC3)NC(=NC2=S)N

IUPAC InChI

InChI=1S/C11H15N5S/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,12,14,15,17)

IUPAC InChI key

PKVXHQDYPCXSAD-UHFFFAOYSA-N
UO8

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-03

Last modified at

2022-03-18

Status

Released

Obsoleted

Not Assigned



UO8 : 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 C01 C C1 N N N 0 5.02 0.094 0.0
2 C02 C C2 N N N 0 4.256 -0.349 -1.25
3 C03 C C3 N N N 0 2.865 0.288 -1.249
4 C04 C C4 N N N 0 2.101 -0.156 0.0
5 C05 C C5 N N N 0 2.865 0.287 1.249
6 C06 C C6 N N N 0 4.256 -0.35 1.249
7 C08 C C7 N Y N 0 0.493 1.789 0.001
8 C10 C C8 N Y N 0 -1.412 0.763 0.0
9 C11 C C9 N Y N 0 -0.42 -0.21 0.0
10 C13 C C10 N N N 0 -2.102 -1.883 0.0
11 C15 C C11 N N N 0 -2.81 0.324 0.0
12 N07 N N1 N Y N 0 0.769 0.454 0.0
13 N09 N N2 N Y N 0 -0.797 1.968 0.001
14 N12 N N3 N N N 0 -0.788 -1.532 0.0
15 N14 N N4 N N N 0 -3.071 -0.993 0.0
16 N17 N N5 N N N 0 -2.428 -3.213 -0.001
17 S16 S S1 N N N 0 -4.085 1.467 0.0
18 H1 H H1 N N N 0 6.011 -0.359 -0.001
19 H2 H H2 N N N 0 5.117 1.18 0.0
20 H3 H H3 N N N 0 4.8 -0.032 -2.14
21 H4 H H4 N N N 0 4.159 -1.434 -1.25
22 H5 H H5 N N N 0 2.962 1.374 -1.249
23 H6 H H6 N N N 0 2.32 -0.028 -2.139
24 H7 H H7 N N N 0 2.004 -1.242 -0.001
25 H8 H H8 N N N 0 2.962 1.372 1.25
26 H9 H H9 N N N 0 2.321 -0.03 2.139
27 H10 H H10 N N N 0 4.159 -1.436 1.248
28 H11 H H11 N N N 0 4.8 -0.034 2.139
29 H12 H H12 N N N 0 1.232 2.578 0.005
30 H13 H H13 N N N 0 -0.106 -2.221 0.0
31 H14 H H14 N N N 0 -1.728 -3.884 -0.001
32 H15 H H15 N N N 0 -3.36 -3.484 -0.001



UO8 : 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 C08 N09 C N doub 1.3 N Y
2 C08 N07 C N sing 1.36 N Y
3 N09 C10 N C sing 1.35 N Y
4 C02 C03 C C sing 1.53 N N
5 C02 C01 C C sing 1.53 N N
6 C03 C04 C C sing 1.53 N N
7 N07 C04 N C sing 1.47 N N
8 N07 C11 N C sing 1.36 N Y
9 C04 C05 C C sing 1.53 N N
10 C10 C11 C C doub 1.39 N Y
11 C10 C15 C C sing 1.47 N N
12 S16 C15 S C doub 1.71 N N
13 C01 C06 C C sing 1.53 N N
14 C11 N12 C N sing 1.37 N N
15 C15 N14 C N sing 1.34 N N
16 C05 C06 C C sing 1.53 N N
17 N12 C13 N C sing 1.36 N N
18 N14 C13 N C doub 1.32 N N
19 C13 N17 C N sing 1.37 N N
20 C01 H1 C H sing 1.09 N N
21 C01 H2 C H sing 1.09 N N
22 C02 H3 C H sing 1.09 N N
23 C02 H4 C H sing 1.09 N N
24 C03 H5 C H sing 1.09 N N
25 C03 H6 C H sing 1.09 N N
26 C04 H7 C H sing 1.09 N N
27 C05 H8 C H sing 1.09 N N
28 C05 H9 C H sing 1.09 N N
29 C06 H10 C H sing 1.09 N N
30 C06 H11 C H sing 1.09 N N
31 C08 H12 C H sing 1.08 N N
32 N12 H13 N H sing 0.97 N N
33 N17 H14 N H sing 0.97 N N
34 N17 H15 N H sing 0.97 N N



UO8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UO8 7nr6 Open in New Window Bound ligand 2 1