Chemical Components in the PDB

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BH9 : Summary

Code

BH9

One-letter code

X

Molecule name

4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
OpenEye OEToolkits 1.7.6 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide

Formula

C21 H21 N5 O

Formal charge

0

Molecular weight

359.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(cc1)C(C)(C)C)Nc4nc3n(cc(c2cnnc2)cc3)c4
SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4

IUPAC InChI

InChI=1S/C21H21N5O/c1-21(2,3)17-7-4-14(5-8-17)20(27)25-18-13-26-12-15(6-9-19(26)24-18)16-10-22-23-11-16/h4-13H,1-3H3,(H,22,23)(H,25,27)

IUPAC InChI key

XBKNNPZVSZKDRB-UHFFFAOYSA-N
BH9

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-04

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned



BH9 : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 8.229 -1.193 -0.645
2 C2 C C2 N Y N 0 7.206 -0.391 -1.006
3 C4 C C4 N Y N 0 6.759 -1.307 0.984
4 N5 N N5 N Y N 0 7.926 -1.754 0.601
5 C6 C C6 N Y N 0 4.98 0.292 0.013
6 C7 C C7 N Y N 0 3.808 -0.399 -0.018
7 N8 N N8 N Y N 0 2.615 0.261 0.011
8 C9 C C9 N Y N 0 2.577 1.629 0.072
9 C10 C C10 N Y N 0 3.78 2.363 0.105
10 C11 C C11 N Y N 0 4.967 1.703 0.076
11 C12 C C12 N Y N 0 1.316 -0.177 -0.009
12 C13 C C13 N Y N 0 0.523 0.923 0.04
13 C14 C C14 N Y N 0 6.273 -0.439 -0.013
14 N14 N N14 N Y N 0 1.305 2.007 0.089
15 N15 N N15 N N N 0 -0.878 0.923 0.04
16 C16 C C16 N N N 0 -1.552 -0.243 -0.013
17 C17 C C17 N Y N 0 -3.03 -0.243 -0.014
18 C18 C C18 N Y N 0 -3.731 0.964 0.034
19 C19 C C19 N Y N 0 -5.111 0.957 0.032
20 C20 C C20 N Y N 0 -5.8 -0.242 -0.016
21 C21 C C21 N Y N 0 -5.111 -1.441 -0.064
22 C22 C C22 N Y N 0 -3.732 -1.449 -0.068
23 C27 C C27 N N N 0 -7.307 -0.242 -0.017
24 C28 C C28 N N N 0 -7.817 -1.684 -0.075
25 H2 H H2 N N N 0 7.139 0.186 -1.917
26 C32 C C32 N N N 0 -7.817 0.428 1.26
27 C36 C C36 N N N 0 -7.816 0.529 -1.237
28 O47 O O47 N N N 0 -0.945 -1.295 -0.06
29 H4 H H4 N N N 0 6.254 -1.56 1.905
30 H7 H H7 N N N 0 3.823 -1.478 -0.066
31 H10 H H10 N N N 0 3.758 3.442 0.153
32 H11 H H11 N N N 0 5.896 2.254 0.101
33 H19 H H19 N N N 0 -5.655 1.889 0.07
34 H12 H H12 N N N 0 0.987 -1.205 -0.055
35 HN15 H HN15 N N N 0 -1.363 1.763 0.077
36 H18 H H18 N N N 0 -3.195 1.9 0.072
37 H21 H H21 N N N 0 -5.655 -2.374 -0.102
38 H22 H H22 N N N 0 -3.195 -2.385 -0.109
39 H28 H H28 N N N 0 -7.454 -2.233 0.793
40 H28A H H28A N N N 0 -8.907 -1.684 -0.076
41 H28B H H28B N N N 0 -7.453 -2.161 -0.985
42 H32 H H32 N N N 0 -7.454 1.455 1.301
43 H32A H H32A N N N 0 -8.907 0.428 1.259
44 H32B H H32B N N N 0 -7.455 -0.121 2.129
45 H36 H H36 N N N 0 -7.452 0.051 -2.146
46 H36A H H36A N N N 0 -8.906 0.529 -1.237
47 H36B H H36B N N N 0 -7.453 1.556 -1.195
48 HN1 H HN1 N N N 0 9.033 -1.357 -1.162



BH9 : Chemical Bonds

Total Number of Bonds: 51
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 Y
2 N1 N5 N N sing 1.4 N Y
3 C2 C14 C C doub 1.36 N Y
4 C2 H2 C H sing 1.08 N N
5 N5 C4 N C doub 1.31 N Y
6 C14 C4 C C sing 1.41 N Y
7 C4 H4 C H sing 1.08 N N
8 C14 C6 C C sing 1.49 N N
9 C11 C6 C C sing 1.41 N Y
10 C6 C7 C C doub 1.36 N Y
11 C7 N8 C N sing 1.36 N Y
12 C7 H7 C H sing 1.08 N N
13 C9 N8 C N sing 1.37 N Y
14 N8 C12 N C sing 1.37 N Y
15 C10 C9 C C sing 1.41 N Y
16 C9 N14 C N doub 1.33 N Y
17 C11 C10 C C doub 1.36 N Y
18 C10 H10 C H sing 1.08 N N
19 C11 H11 C H sing 1.08 N N
20 C12 C13 C C doub 1.36 N Y
21 C12 H12 C H sing 1.08 N N
22 N14 C13 N C sing 1.34 N Y
23 C13 N15 C N sing 1.4 N N
24 N15 C16 N C sing 1.35 N N
25 N15 HN15 N H sing 0.97 N N
26 O47 C16 O C doub 1.22 N N
27 C16 C17 C C sing 1.48 N N
28 C18 C17 C C doub 1.4 N Y
29 C17 C22 C C sing 1.4 N Y
30 C18 C19 C C sing 1.38 N Y
31 C18 H18 C H sing 1.08 N N
32 C19 C20 C C doub 1.38 N Y
33 C19 H19 C H sing 1.08 N N
34 C20 C21 C C sing 1.38 N Y
35 C20 C27 C C sing 1.51 N N
36 C22 C21 C C doub 1.38 N Y
37 C21 H21 C H sing 1.08 N N
38 C22 H22 C H sing 1.08 N N
39 C32 C27 C C sing 1.53 N N
40 C27 C36 C C sing 1.53 N N
41 C27 C28 C C sing 1.53 N N
42 C28 H28 C H sing 1.09 N N
43 C28 H28A C H sing 1.09 N N
44 C28 H28B C H sing 1.09 N N
45 C32 H32 C H sing 1.09 N N
46 C32 H32A C H sing 1.09 N N
47 C32 H32B C H sing 1.09 N N
48 C36 H36 C H sing 1.09 N N
49 C36 H36A C H sing 1.09 N N
50 C36 H36B C H sing 1.09 N N
51 N1 HN1 N H sing 0.97 N N



BH9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BH9 4bhn Open in New Window Bound ligand 2 1