Chemical Components in the PDB

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TE5 : Summary

Code

TE5

One-letter code

X

Molecule name

4-methoxy-6-phenyl-pyrimidin-2-amine

Synonyms

4-methoxy-6-phenylpyrimidin-2-ylamine
4-methoxy-6-phenylpyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-methoxy-6-phenyl-pyrimidin-2-amine

Formula

C11 H11 N3 O

Formal charge

0

Molecular weight

201.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(nc(N)n1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 COc1cc(nc(n1)N)c2ccccc2
Canonical SMILES CACTVS 3.385 COc1cc(nc(N)n1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(nc(n1)N)c2ccccc2

IUPAC InChI

InChI=1S/C11H11N3O/c1-15-10-7-9(13-11(12)14-10)8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13,14)

IUPAC InChI key

NVXGRADJIFIBIO-UHFFFAOYSA-N
TE5

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-21

Last modified at

2022-01-07

Status

Released

Obsoleted

Not Assigned



TE5 : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 1.662 0.055 0.004
2 C13 C C2 N Y N 0 4.409 0.396 -0.004
3 C15 C C3 N Y N 0 2.207 1.337 0.0
4 C03 C C5 N Y N 0 -2.034 0.756 0.0
5 C04 C C6 N Y N 0 -0.659 0.977 0.002
6 C05 C C7 N Y N 0 0.19 -0.128 0.002
7 C07 C C8 N Y N 0 -1.652 -1.52 -0.002
8 C11 C C9 N Y N 0 2.504 -1.055 0.004
9 C12 C C10 N Y N 0 3.873 -0.879 0.0
10 C14 C C11 N Y N 0 3.578 1.502 -0.004
11 N06 N N1 N Y N 0 -0.34 -1.351 0.0
12 N08 N N2 N Y N 0 -2.488 -0.492 0.004
13 N09 N N3 N N N 0 -2.165 -2.806 -0.004
14 O02 O O1 N N N 0 -2.897 1.8 0.0
15 H1 H H1 N N N 0 5.481 0.529 -0.006
16 H2 H H2 N N N 0 1.559 2.201 0.0
17 H3 H H3 N N N 0 -4.87 2.413 -0.002
18 H4 H H4 N N N 0 -4.533 0.909 -0.893
19 H5 H H5 N N N 0 -4.536 0.908 0.887
20 H6 H H6 N N N 0 -0.261 1.981 0.004
21 H7 H H7 N N N 0 2.087 -2.051 0.008
22 H8 H H8 N N N 0 4.527 -1.739 0.001
23 H9 H H9 N N N 0 4.002 2.495 -0.007
24 H10 H H10 N N N 0 -1.565 -3.568 -0.005
25 H11 H H11 N N N 0 -3.125 -2.945 -0.006
26 C01 C C4 N N N 0 -4.292 1.489 -0.002



TE5 : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N09 C07 N C sing 1.38 N N
2 C07 N06 C N doub 1.32 N Y
3 C07 N08 C N sing 1.33 N Y
4 N06 C05 N C sing 1.33 N Y
5 N08 C03 N C doub 1.33 N Y
6 C15 C14 C C doub 1.38 N Y
7 C15 C10 C C sing 1.39 N Y
8 C14 C13 C C sing 1.38 N Y
9 C05 C10 C C sing 1.48 N N
10 C05 C04 C C doub 1.39 N Y
11 C10 C11 C C doub 1.39 N Y
12 C01 O02 C O sing 1.43 N N
13 C03 C04 C C sing 1.39 N Y
14 C03 O02 C O sing 1.35 N N
15 C13 C12 C C doub 1.38 N Y
16 C11 C12 C C sing 1.38 N Y
17 C13 H1 C H sing 1.08 N N
18 C15 H2 C H sing 1.08 N N
19 C01 H3 C H sing 1.09 N N
20 C01 H4 C H sing 1.09 N N
21 C01 H5 C H sing 1.09 N N
22 C04 H6 C H sing 1.08 N N
23 C11 H7 C H sing 1.08 N N
24 C12 H8 C H sing 1.08 N N
25 C14 H9 C H sing 1.08 N N
26 N09 H10 N H sing 0.97 N N
27 N09 H11 N H sing 0.97 N N



TE5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
TE5 7bd3 Open in New Window Bound ligand 1 1