Chemical Components in the PDB

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855 : Summary

Code

855

One-letter code

X

Molecule name

2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
OpenEye OEToolkits 1.5.0 2-(6-methylpyridin-2-yl)-N-pyridin-4-yl-quinazolin-4-amine

Formula

C19 H15 N5

Formal charge

0

Molecular weight

313.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(cccc1)c(nc2c3nc(ccc3)C)Nc4ccncc4
SMILES CACTVS 3.341 Cc1cccc(n1)c2nc(Nc3ccncc3)c4ccccc4n2
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccncc4
Canonical SMILES CACTVS 3.341 Cc1cccc(n1)c2nc(Nc3ccncc3)c4ccccc4n2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccncc4

IUPAC InChI

InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)

IUPAC InChI key

JONFDFIXMPXTRH-UHFFFAOYSA-N
855

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



855 : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 4.791 0.472 -0.14
2 C2 C C2 N Y N 0 3.648 1.452 -0.098
3 C3 C C3 N Y N 0 3.913 2.81 -0.074
4 C4 C C4 N Y N 0 2.857 3.708 -0.035
5 C5 C C5 N Y N 0 1.565 3.21 -0.022
6 C6 C C6 N Y N 0 1.372 1.831 -0.048
7 N7 N N7 N Y N 0 2.409 1.005 -0.09
8 C8 C C8 N Y N 0 -0.006 1.281 -0.034
9 N9 N N9 N Y N 0 -0.166 -0.04 -0.059
10 C10 C C10 N Y N 0 -1.371 -0.59 -0.049
11 C12 C C12 N Y N 0 -0.404 -2.789 0.006
12 C17 C C17 N Y N 0 0.724 -2.397 0.725
13 C16 C C16 N Y N 0 1.809 -3.247 0.786
14 N15 N N15 N Y N 0 1.787 -4.416 0.174
15 C14 C C14 N Y N 0 0.738 -4.823 -0.516
16 C13 C C13 N Y N 0 -0.386 -4.032 -0.625
17 C18 C C18 N Y N 0 -2.5 0.265 -0.009
18 C19 C C19 N Y N 0 -3.807 -0.232 0.005
19 C20 C C20 N Y N 0 -4.857 0.638 0.044
20 C21 C C21 N Y N 0 -4.645 2.014 0.069
21 C22 C C22 N Y N 0 -3.384 2.531 0.056
22 C23 C C23 N Y N 0 -2.281 1.665 0.017
23 N24 N N24 N Y N 0 -1.022 2.122 0.008
24 N5 N N5 N N N 0 -1.523 -1.962 -0.075
25 H1 H H1 N N N 0 5.086 0.213 0.877
26 H1A H H1A N N N 0 4.478 -0.43 -0.667
27 H1B H H1B N N N 0 5.637 0.922 -0.66
28 H3 H H3 N N N 0 4.932 3.166 -0.084
29 H4 H H4 N N N 0 3.039 4.773 -0.015
30 H5 H H5 N N N 0 0.72 3.881 0.008
31 H17 H H17 N N N 0 0.749 -1.441 1.227
32 H14 H H14 N N N 0 0.762 -5.787 -1.002
33 H13 H H13 N N N 0 -1.241 -4.372 -1.192
34 H19 H H19 N N N 0 -3.984 -1.297 -0.014
35 H20 H H20 N N N 0 -5.866 0.255 0.054
36 H21 H H21 N N N 0 -5.493 2.682 0.099
37 H22 H H22 N N N 0 -3.235 3.601 0.076
38 H141 H H141 N N N 0 -2.409 -2.351 -0.151
39 H16 H H16 N N N 0 2.687 -2.951 1.34



855 : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C2 C3 C C doub 1.38 N Y
3 C2 N7 C N sing 1.32 N Y
4 C3 C4 C C sing 1.39 N Y
5 C4 C5 C C doub 1.38 N Y
6 C5 C6 C C sing 1.39 N Y
7 C6 N7 C N doub 1.33 N Y
8 C6 C8 C C sing 1.48 N Y
9 C8 N9 C N doub 1.33 N Y
10 C8 N24 C N sing 1.32 N Y
11 N9 C10 N C sing 1.32 N Y
12 C10 C18 C C doub 1.42 N Y
13 C12 C17 C C doub 1.39 N Y
14 C12 C13 C C sing 1.39 N Y
15 C12 N5 C N sing 1.39 N N
16 C17 C16 C C sing 1.38 N Y
17 C16 N15 C N doub 1.32 N Y
18 N15 C14 N C sing 1.32 N Y
19 C14 C13 C C doub 1.38 N Y
20 C18 C19 C C sing 1.4 N Y
21 C18 C23 C C sing 1.42 N Y
22 C19 C20 C C doub 1.36 N Y
23 C20 C21 C C sing 1.39 N Y
24 C21 C22 C C doub 1.36 N Y
25 C22 C23 C C sing 1.4 N Y
26 C23 N24 C N doub 1.34 N Y
27 N5 C10 N C sing 1.38 N N
28 C1 H1 C H sing 1.09 N N
29 C1 H1A C H sing 1.09 N N
30 C1 H1B C H sing 1.09 N N
31 C3 H3 C H sing 1.08 N N
32 C4 H4 C H sing 1.08 N N
33 C5 H5 C H sing 1.08 N N
34 C17 H17 C H sing 1.08 N N
35 C14 H14 C H sing 1.08 N N
36 C13 H13 C H sing 1.08 N N
37 C19 H19 C H sing 1.08 N N
38 C20 H20 C H sing 1.08 N N
39 C21 H21 C H sing 1.08 N N
40 C22 H22 C H sing 1.08 N N
41 N5 H141 N H sing 0.97 N N
42 C16 H16 C H sing 1.08 N N



855 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
855 3hmm Open in New Window Bound ligand 1 1