 |
0OX : Summary
Code 
|
0OX
|
One-letter code 
|
X
|
Molecule name 
|
4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide
|
Systematic names 
|
|
Formula 
|
C10 H14 N4 O2
|
Formal charge 
|
0
|
Molecular weight 
|
222.244 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(c2cnc(OC1CCCC1)nc2N)N |
SMILES
|
CACTVS |
3.370 |
NC(=O)c1cnc(OC2CCCC2)nc1N |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c(c(nc(n1)OC2CCCC2)N)C(=O)N |
Canonical SMILES
|
CACTVS |
3.370 |
NC(=O)c1cnc(OC2CCCC2)nc1N |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c(c(nc(n1)OC2CCCC2)N)C(=O)N |
|
IUPAC InChI  | InChI=1S/C10H14N4O2/c11-8-7(9(12)15)5-13-10(14-8)16-6-3-1-2-4-6/h5-6H,1-4H2,(H2,12,15)(H2,11,13,14) |
IUPAC InChI key  | YTVJKSRJMDSHEP-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
|
30 (16 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2012-04-04
|
Last modified at 
|
2013-03-29
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|
|
0OX : Atoms of Molecule
Total Number of Atoms: 30
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C2 |
C |
C2 |
N |
N |
N |
0 |
3.618 |
0.743 |
-0.031 |
2 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
2.221 |
0.278 |
-0.043 |
3 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.163 |
1.182 |
-0.187 |
4 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-3.865 |
-0.568 |
-0.956 |
5 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-5.021 |
0.352 |
-0.515 |
6 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-4.595 |
0.986 |
0.821 |
7 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-3.194 |
0.428 |
1.145 |
8 |
N1 |
N |
N1 |
N |
N |
N |
0 |
3.898 |
2.04 |
-0.269 |
9 |
O3 |
O |
O3 |
N |
N |
N |
0 |
4.518 |
-0.041 |
0.2 |
10 |
N6 |
N |
N6 |
N |
Y |
N |
0 |
-0.076 |
0.724 |
-0.193 |
11 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-0.329 |
-0.571 |
-0.067 |
12 |
O8 |
O |
O8 |
N |
N |
N |
0 |
-1.614 |
-0.992 |
-0.08 |
13 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-2.623 |
0.0090 |
-0.232 |
14 |
N14 |
N |
N14 |
N |
Y |
N |
0 |
0.636 |
-1.465 |
0.072 |
15 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
1.911 |
-1.093 |
0.084 |
16 |
N16 |
N |
N16 |
N |
N |
N |
0 |
2.914 |
-2.029 |
0.223 |
17 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.357 |
2.239 |
-0.291 |
18 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.05 |
-1.594 |
-0.636 |
19 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.732 |
-0.523 |
-2.037 |
20 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.185 |
1.13 |
-1.262 |
21 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-5.932 |
-0.231 |
-0.378 |
22 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.551 |
2.07 |
0.723 |
23 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.298 |
0.709 |
1.606 |
24 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.571 |
1.199 |
1.598 |
25 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.271 |
-0.435 |
1.807 |
26 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.18 |
2.667 |
-0.449 |
27 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.819 |
2.346 |
-0.261 |
28 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.23 |
0.873 |
-0.769 |
29 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.836 |
-1.742 |
0.313 |
30 |
H14 |
H |
H14 |
N |
N |
N |
0 |
2.698 |
-2.975 |
0.231 |
0OX : Chemical Bonds
Total Number of Bonds: 31
0OX : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0OX |
4eeq  |
Bound ligand
|
1 |
1 |
|