Chemical Components in the PDB

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0TZ : Summary

Code

0TZ

One-letter code

X

Molecule name

3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
OpenEye OEToolkits 1.7.6 3-(4-azanyl-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine

Formula

C14 H13 N9

Formal charge

0

Molecular weight

307.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1ccccn1c(c2Nc3ccnn3)c4nc(nc(n4)N)C
SMILES CACTVS 3.370 Cc1nc(N)nc(n1)c2n3ccccc3nc2Nc4[nH]ncc4
SMILES OpenEye OEToolkits 1.7.6 Cc1nc(nc(n1)N)c2c(nc3n2cccc3)Nc4ccn[nH]4
Canonical SMILES CACTVS 3.370 Cc1nc(N)nc(n1)c2n3ccccc3nc2Nc4[nH]ncc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc(nc(n1)N)c2c(nc3n2cccc3)Nc4ccn[nH]4

IUPAC InChI

InChI=1S/C14H13N9/c1-8-17-12(21-14(15)18-8)11-13(19-9-5-6-16-22-9)20-10-4-2-3-7-23(10)11/h2-7H,1H3,(H2,16,19,22)(H2,15,17,18,21)

IUPAC InChI key

OEQWYIZFUDGMEW-UHFFFAOYSA-N
0TZ

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-12

Last modified at

2012-07-13

Status

Released

Obsoleted

Not Assigned



0TZ : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N8 N N8 N Y N 0 -3.69 -2.254 0.001
2 N9 N N9 N Y N 0 -5.047 -1.908 0.0
3 C12 C C12 N Y N 0 -5.141 -0.603 -0.002
4 C13 C C13 N Y N 0 -3.851 -0.067 -0.004
5 C11 C C11 N Y N 0 -2.968 -1.104 -0.002
6 N7 N N7 N N N 0 -1.579 -1.003 -0.003
7 C6 C C6 N Y N 0 -0.972 0.25 -0.005
8 N6 N N6 N Y N 0 -1.601 1.423 0.0
9 C5 C C5 N Y N 0 -0.709 2.411 0.001
10 C10 C C10 N Y N 0 -0.861 3.81 0.006
11 C9 C C9 N Y N 0 0.246 4.603 0.007
12 C8 C C8 N Y N 0 1.52 4.016 0.004
13 C7 C C7 N Y N 0 1.647 2.67 -0.001
14 N5 N N5 N Y N 0 0.547 1.869 -0.002
15 C4 C C4 N Y N 0 0.396 0.494 -0.006
16 C3 C C3 N Y N 0 1.467 -0.507 -0.004
17 N3 N N3 N Y N 0 2.745 -0.12 -0.005
18 N1 N N1 N Y N 0 1.167 -1.811 0.004
19 C1 C C1 N Y N 0 2.133 -2.71 0.005
20 C14 C C14 N N N 0 1.792 -4.178 0.013
21 N2 N N2 N Y N 0 3.399 -2.328 -0.001
22 C2 C C2 N Y N 0 3.709 -1.033 -0.004
23 N4 N N4 N N N 0 5.032 -0.639 -0.005
24 H1 H H1 N N N 0 -3.33 -3.155 0.006
25 H2 H H2 N N N 0 -6.061 -0.037 -0.003
26 H3 H H3 N N N 0 -3.599 0.983 -0.006
27 H4 H H4 N N N 0 -1.034 -1.806 -0.002
28 H5 H H5 N N N 0 -1.847 4.251 0.009
29 H6 H H6 N N N 0 0.144 5.678 0.011
30 H7 H H7 N N N 0 2.401 4.64 0.004
31 H8 H H8 N N N 0 2.632 2.226 -0.004
32 H9 H H9 N N N 0 1.706 -4.537 -1.012
33 H10 H H10 N N N 0 2.578 -4.731 0.527
34 H11 H H11 N N N 0 0.844 -4.328 0.531
35 H12 H H12 N N N 0 5.258 0.304 -0.007
36 H13 H H13 N N N 0 5.736 -1.306 -0.004



0TZ : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C10 C C doub 1.36 N Y
2 C9 C8 C C sing 1.4 N Y
3 C10 C5 C C sing 1.41 N Y
4 C8 C7 C C doub 1.35 N Y
5 C5 N6 C N doub 1.33 N Y
6 C5 N5 C N sing 1.37 N Y
7 N6 C6 N C sing 1.33 N Y
8 C7 N5 C N sing 1.36 N Y
9 N8 N9 N N sing 1.4 N Y
10 N8 C11 N C sing 1.36 N Y
11 N5 C4 N C sing 1.38 N Y
12 N9 C12 N C doub 1.31 N Y
13 C6 C4 C C doub 1.39 N Y
14 C6 N7 C N sing 1.39 N N
15 C4 C3 C C sing 1.47 N N
16 C11 N7 C N sing 1.39 N N
17 C11 C13 C C doub 1.36 N Y
18 C12 C13 C C sing 1.4 N Y
19 C3 N3 C N doub 1.34 N Y
20 C3 N1 C N sing 1.34 N Y
21 N3 C2 N C sing 1.33 N Y
22 N1 C1 N C doub 1.32 N Y
23 C2 N4 C N sing 1.38 N N
24 C2 N2 C N doub 1.33 N Y
25 C1 N2 C N sing 1.32 N Y
26 C1 C14 C C sing 1.51 N N
27 N8 H1 N H sing 0.97 N N
28 C12 H2 C H sing 1.08 N N
29 C13 H3 C H sing 1.08 N N
30 N7 H4 N H sing 0.97 N N
31 C10 H5 C H sing 1.08 N N
32 C9 H6 C H sing 1.08 N N
33 C8 H7 C H sing 1.08 N N
34 C7 H8 C H sing 1.08 N N
35 C14 H9 C H sing 1.09 N N
36 C14 H10 C H sing 1.09 N N
37 C14 H11 C H sing 1.09 N N
38 N4 H12 N H sing 0.97 N N
39 N4 H13 N H sing 0.97 N N



0TZ : Used in PDB Entries

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