Chemical Components in the PDB

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0OX : Summary

Code

0OX

One-letter code

X

Molecule name

4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.6 4-azanyl-2-cyclopentyloxy-pyrimidine-5-carboxamide

Formula

C10 H14 N4 O2

Formal charge

0

Molecular weight

222.244 Da

SMILES

TypeProgramVersionDescriptor
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
0OX

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 C10 C C10 N N N 0 -3.865 -0.568 -0.956
2 C11 C C11 N N N 0 -5.021 0.352 -0.515
3 C12 C C12 N N N 0 -4.595 0.986 0.821
4 C13 C C13 N N N 0 -3.194 0.428 1.145
5 C15 C C15 N Y N 0 1.911 -1.093 0.084
6 C2 C C2 N N N 0 3.618 0.743 -0.031
7 C4 C C4 N Y N 0 2.221 0.278 -0.043
8 C5 C C5 N Y N 0 1.163 1.182 -0.187
9 C7 C C7 N Y N 0 -0.329 -0.571 -0.067
10 C9 C C9 N N N 0 -2.623 0.0090 -0.232
11 H1 H H1 N N N 0 1.357 2.239 -0.291
12 H10 H H10 N N N 0 3.18 2.667 -0.449
13 H11 H H11 N N N 0 4.819 2.346 -0.261
14 H12 H H12 N N N 0 -2.23 0.873 -0.769
15 H13 H H13 N N N 0 3.836 -1.742 0.313
16 H14 H H14 N N N 0 2.698 -2.975 0.231
17 H2 H H2 N N N 0 -4.05 -1.594 -0.636
18 H3 H H3 N N N 0 -3.732 -0.523 -2.037
19 H4 H H4 N N N 0 -5.185 1.13 -1.262
20 H5 H H5 N N N 0 -5.932 -0.231 -0.378
21 H6 H H6 N N N 0 -4.551 2.07 0.723
22 H7 H H7 N N N 0 -5.298 0.709 1.606
23 H8 H H8 N N N 0 -2.571 1.199 1.598
24 H9 H H9 N N N 0 -3.271 -0.435 1.807
25 N1 N N1 N N N 0 3.898 2.04 -0.269
26 N14 N N14 N Y N 0 0.636 -1.465 0.072
27 N16 N N16 N N N 0 2.914 -2.029 0.223
28 N6 N N6 N Y N 0 -0.076 0.724 -0.193
29 O3 O O3 N N N 0 4.518 -0.041 0.2
30 O8 O O8 N N N 0 -1.614 -0.992 -0.08



0OX : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.35 N N
2 O3 C2 O C doub 1.22 N N
3 C2 C4 C C sing 1.47 N N
4 C4 C5 C C doub 1.4 N Y
5 C4 C15 C C sing 1.41 N Y
6 C5 N6 C N sing 1.32 N Y
7 N16 C15 N C sing 1.38 N N
8 C15 N14 C N doub 1.33 N Y
9 N6 C7 N C doub 1.33 N Y
10 N14 C7 N C sing 1.32 N Y
11 C10 C11 C C sing 1.54 N N
12 C10 C9 C C sing 1.55 N N
13 C7 O8 C O sing 1.35 N N
14 C11 C12 C C sing 1.54 N N
15 O8 C9 O C sing 1.43 N N
16 C9 C13 C C sing 1.55 N N
17 C12 C13 C C sing 1.54 N N
18 C5 H1 C H sing 1.08 N N
19 C10 H2 C H sing 1.09 N N
20 C10 H3 C H sing 1.09 N N
21 C11 H4 C H sing 1.09 N N
22 C11 H5 C H sing 1.09 N N
23 C12 H6 C H sing 1.09 N N
24 C12 H7 C H sing 1.09 N N
25 C13 H8 C H sing 1.09 N N
26 C13 H9 C H sing 1.09 N N
27 N1 H10 N H sing 0.97 N N
28 N1 H11 N H sing 0.97 N N
29 C9 H12 C H sing 1.09 N N
30 N16 H13 N H sing 0.97 N N
31 N16 H14 N H sing 0.97 N N



0OX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0OX 4eeq Open in New Window Bound ligand 1 1