Chemical Components in the PDB

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04L : Summary

Code

04L

One-letter code

X

Molecule name

2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
OpenEye OEToolkits 1.7.0 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide

Formula

C29 H23 N5 O2

Formal charge

0

Molecular weight

473.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(\C=C\c1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
SMILES CACTVS 3.370 Cc1ccc(NC(=O)C=Cc2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)C=Cc5ccccc5
Canonical SMILES CACTVS 3.370 Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)/C=C/c5ccccc5

IUPAC InChI

InChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+

IUPAC InChI key

ZNIFXENZPBLKBE-FYWRMAATSA-N
04L

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



04L : Atoms of Molecule

Total Number of Atoms: 59
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 6.679 -0.802 0.136
2 N2 N N2 N Y N 0 6.16 -1.813 -0.627
3 N3 N N3 N Y N 0 5.729 0.04 0.463
4 C4 C C4 N Y N 0 4.81 -1.568 -0.77
5 C5 C C5 N N N 0 0.688 1.209 -0.678
6 C6 C C6 N Y N 0 4.554 -0.377 -0.065
7 C7 C C7 N Y N 0 -0.702 1.696 -0.549
8 N8 N N8 N Y N 0 3.829 -2.203 -1.393
9 N9 N N9 N N N 0 0.938 -0.115 -0.702
10 C10 C C10 N Y N 0 3.249 0.126 -0.033
11 C11 C C11 N N N 0 -5.258 0.602 0.166
12 C12 C C12 N N N 0 -6.416 -0.282 0.027
13 N13 N N13 N N N 0 -4.139 0.364 -0.547
14 C14 C C14 N Y N 0 2.26 -0.578 -0.705
15 C15 C C15 N N N 0 -7.535 -0.045 0.741
16 C16 C C16 N Y N 0 -1.767 0.797 -0.609
17 C17 C C17 N Y N 0 8.098 -0.68 0.536
18 O18 O O18 N N N 0 1.605 2.003 -0.762
19 C19 C C19 N Y N 0 -0.953 3.056 -0.361
20 C20 C C20 N Y N 0 -3.068 1.261 -0.487
21 O21 O O21 N N N 0 -5.305 1.552 0.926
22 C22 C C22 N Y N 0 2.593 -1.75 -1.378
23 C23 C C23 N Y N 0 -2.251 3.509 -0.241
24 C24 C C24 N Y N 0 -3.307 2.619 -0.306
25 C25 C C25 N Y N 0 -8.7 -0.934 0.601
26 C26 C C26 N N N 0 0.194 4.031 -0.289
27 C27 C C27 N Y N 0 9.027 -1.637 0.124
28 C28 C C28 N Y N 0 8.515 0.394 1.323
29 C29 C C29 N Y N 0 -8.647 -2.029 -0.266
30 C30 C C30 N Y N 0 -9.862 -0.691 1.34
31 C31 C C31 N Y N 0 10.349 -1.517 0.5
32 C32 C C32 N Y N 0 9.84 0.502 1.692
33 C33 C C33 N Y N 0 -9.743 -2.858 -0.392
34 C34 C C34 N Y N 0 -10.949 -1.528 1.203
35 C35 C C35 N Y N 0 10.754 -0.453 1.285
36 C36 C C36 N Y N 0 -10.892 -2.607 0.338
37 HN9 H HN9 N N N 0 0.203 -0.748 -0.718
38 H10 H H10 N N N 0 3.018 1.037 0.499
39 H12 H H12 N N N 0 -6.374 -1.125 -0.647
40 HN13 H HN13 N N N 0 -4.077 -0.429 -1.102
41 H15 H H15 N N N 0 -7.577 0.798 1.415
42 H16 H H16 N N N 0 -1.579 -0.257 -0.75
43 H22 H H22 N N N 0 1.822 -2.298 -1.9
44 H23 H H23 N N N 0 -2.443 4.561 -0.095
45 H24 H H24 N N N 0 -4.321 2.979 -0.212
46 H26 H H26 N N N 0 0.51 4.295 -1.298
47 H26A H H26A N N N 0 -0.125 4.929 0.239
48 H26B H H26B N N N 0 1.027 3.573 0.245
49 H27 H H27 N N N 0 8.711 -2.469 -0.488
50 H28 H H28 N N N 0 7.802 1.14 1.642
51 H29 H H29 N N N 0 -7.752 -2.226 -0.837
52 H30 H H30 N N N 0 -9.908 0.151 2.015
53 H31 H H31 N N N 0 11.068 -2.257 0.181
54 H32 H H32 N N N 0 10.163 1.333 2.301
55 H33 H H33 N N N 0 -9.704 -3.704 -1.061
56 H34 H H34 N N N 0 -11.847 -1.342 1.773
57 H35 H H35 N N N 0 11.79 -0.364 1.577
58 H36 H H36 N N N 0 -11.746 -3.259 0.235
59 HN2 H HN2 N N N 0 6.651 -2.563 -0.997



04L : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C17 C1 C C sing 1.48 N Y
2 N2 C1 N C sing 1.37 N Y
3 C1 N3 C N doub 1.31 N Y
4 N2 C4 N C sing 1.38 N Y
5 N3 C6 N C sing 1.35 N Y
6 C4 N8 C N sing 1.32 N Y
7 C4 C6 C C doub 1.41 N Y
8 N9 C5 N C sing 1.35 N N
9 O18 C5 O C doub 1.22 N N
10 C5 C7 C C sing 1.48 N N
11 C6 C10 C C sing 1.4 N Y
12 C7 C19 C C doub 1.4 N Y
13 C7 C16 C C sing 1.4 N Y
14 N8 C22 N C doub 1.32 N Y
15 C14 N9 C N sing 1.4 N N
16 N9 HN9 N H sing 0.97 N N
17 C10 C14 C C doub 1.39 N Y
18 C10 H10 C H sing 1.08 N N
19 O21 C11 O C doub 1.22 N N
20 C11 N13 C N sing 1.35 N N
21 C11 C12 C C sing 1.46 N N
22 C15 C12 C C doub 1.35 E N
23 C12 H12 C H sing 1.08 N N
24 C20 N13 C N sing 1.4 N N
25 N13 HN13 N H sing 0.97 N N
26 C22 C14 C C sing 1.39 N Y
27 C15 C25 C C sing 1.47 N N
28 C15 H15 C H sing 1.08 N N
29 C16 C20 C C doub 1.39 N Y
30 C16 H16 C H sing 1.08 N N
31 C27 C17 C C doub 1.4 N Y
32 C17 C28 C C sing 1.4 N Y
33 C26 C19 C C sing 1.51 N N
34 C19 C23 C C sing 1.38 N Y
35 C20 C24 C C sing 1.39 N Y
36 C22 H22 C H sing 1.08 N N
37 C23 C24 C C doub 1.38 N Y
38 C23 H23 C H sing 1.08 N N
39 C24 H24 C H sing 1.08 N N
40 C29 C25 C C doub 1.4 N Y
41 C25 C30 C C sing 1.4 N Y
42 C26 H26 C H sing 1.09 N N
43 C26 H26A C H sing 1.09 N N
44 C26 H26B C H sing 1.09 N N
45 C31 C27 C C sing 1.38 N Y
46 C27 H27 C H sing 1.08 N N
47 C32 C28 C C doub 1.38 N Y
48 C28 H28 C H sing 1.08 N N
49 C29 C33 C C sing 1.38 N Y
50 C29 H29 C H sing 1.08 N N
51 C30 C34 C C doub 1.38 N Y
52 C30 H30 C H sing 1.08 N N
53 C31 C35 C C doub 1.38 N Y
54 C31 H31 C H sing 1.08 N N
55 C35 C32 C C sing 1.38 N Y
56 C32 H32 C H sing 1.08 N N
57 C33 C36 C C doub 1.38 N Y
58 C33 H33 C H sing 1.08 N N
59 C36 C34 C C sing 1.38 N Y
60 C34 H34 C H sing 1.08 N N
61 C35 H35 C H sing 1.08 N N
62 C36 H36 C H sing 1.08 N N
63 N2 HN2 N H sing 0.97 N N



04L : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
04L 3pj3 Open in New Window Bound ligand 1 1