Chemical Components in the PDB

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PWU : Summary

Code

PWU

One-letter code

X

Molecule name

ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 propan-2-yl 6-[[4-(2,3-dimethylimidazol-4-yl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

Formula

C26 H27 N7 O2

Formal charge

0

Molecular weight

469.538 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
SMILES OpenEye OEToolkits 1.7.6 Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)OC(C)C)c5cnn(c5)C)cn3
Canonical SMILES CACTVS 3.385 CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)OC(C)C)c5cnn(c5)C)cn3

IUPAC InChI

InChI=1S/C26H27N7O2/c1-16(2)35-26(34)33-22(20-13-29-31(4)15-20)10-19-12-28-25(11-23(19)33)30-21-8-6-18(7-9-21)24-14-27-17(3)32(24)5/h6-16H,1-5H3,(H,28,30)

IUPAC InChI key

QKSPDHVBPRPUFS-UHFFFAOYSA-N
PWU

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-14

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned



PWU : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O N N N 0 4.224 1.411 -1.7
2 C11 C C11 N N N 0 3.937 1.184 -0.542
3 O1 O O1 N N N 0 4.312 2.042 0.425
4 C12 C C12 N N N 0 5.058 3.217 0.011
5 C14 C C14 N N N 0 4.766 4.371 0.972
6 C13 C C13 N N N 0 6.555 2.904 0.03
7 N1 N N1 N Y N 0 3.237 0.076 -0.226
8 C5 C C5 N Y N 0 3.789 -1.153 0.088
9 C7 C C7 N Y N 0 5.238 -1.452 0.129
10 C9 C C9 N Y N 0 6.284 -0.546 -0.142
11 N3 N N3 N Y N 0 7.417 -1.182 -0.002
12 N2 N N2 N Y N 0 7.143 -2.506 0.361
13 C10 C C10 N N N 0 8.14 -3.55 0.614
14 C8 C C8 N Y N 0 5.806 -2.655 0.442
15 C6 C C6 N Y N 0 2.801 -2.039 0.353
16 C C C N Y N 0 1.531 -1.328 0.197
17 C4 C C4 N Y N 0 1.862 -0.003 -0.161
18 C3 C C3 N Y N 0 0.827 0.899 -0.368
19 C2 C C2 N Y N 0 -0.482 0.465 -0.211
20 N N N N Y N 0 -0.756 -0.788 0.131
21 C1 C C1 N Y N 0 0.191 -1.683 0.329
22 N4 N N4 N N N 0 -1.527 1.362 -0.415
23 C15 C C15 N Y N 0 -2.85 0.914 -0.372
24 C20 C C20 N Y N 0 -3.852 1.755 0.098
25 C19 C C19 N Y N 0 -5.158 1.316 0.141
26 C18 C C18 N Y N 0 -5.473 0.025 -0.287
27 C17 C C17 N Y N 0 -4.465 -0.817 -0.758
28 C16 C C16 N Y N 0 -3.162 -0.37 -0.804
29 C21 C C21 N Y N 0 -6.873 -0.449 -0.242
30 C23 C C23 N Y N 0 -7.404 -1.49 -0.939
31 N6 N N6 N Y N 0 -8.698 -1.587 -0.613
32 C22 C C22 N Y N 0 -9.001 -0.658 0.254
33 C24 C C24 N N N 0 -10.362 -0.44 0.863
34 N5 N N5 N Y N 0 -7.895 0.072 0.52
35 C25 C C25 N N N 0 -7.802 1.206 1.442
36 H12 H H12 N N N 0 4.759 3.5 -0.999
37 H141 H H141 N N N 0 5.065 4.088 1.981
38 H142 H H142 N N N 0 5.326 5.253 0.661
39 H143 H H143 N N N 0 3.699 4.594 0.958
40 H131 H H131 N N N 0 6.854 2.621 1.039
41 H132 H H132 N N N 0 6.763 2.081 -0.655
42 H133 H H133 N N N 0 7.115 3.786 -0.281
43 H6 H H6 N N N 0 2.926 -3.076 0.627
44 H9 H H9 N N N 0 6.169 0.492 -0.417
45 H8 H H8 N N N 0 5.279 -3.56 0.704
46 H1 H H1 N N N 0 -0.073 -2.692 0.608
47 H101 H H101 N N N 0 8.414 -3.543 1.669
48 H102 H H102 N N N 0 7.721 -4.523 0.354
49 H103 H H103 N N N 0 9.026 -3.362 0.007
50 H3 H H3 N N N 0 1.037 1.921 -0.646
51 H4 H H4 N N N 0 -1.337 2.298 -0.586
52 H20 H H20 N N N 0 -3.608 2.753 0.429
53 H16 H H16 N N N 0 -2.382 -1.019 -1.173
54 H19 H H19 N N N 0 -5.936 1.97 0.506
55 H17 H H17 N N N 0 -4.706 -1.816 -1.09
56 H23 H H23 N N N 0 -6.874 -2.125 -1.633
57 H241 H H241 N N N 0 -10.448 -1.026 1.778
58 H242 H H242 N N N 0 -10.491 0.617 1.095
59 H243 H H243 N N N 0 -11.13 -0.754 0.157
60 H251 H H251 N N N 0 -7.918 2.137 0.887
61 H252 H H252 N N N 0 -8.59 1.13 2.192
62 H253 H H253 N N N 0 -6.83 1.195 1.934



PWU : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C11 O C doub 1.21 N N
2 C11 O1 C O sing 1.35 N N
3 C11 N1 C N sing 1.35 N N
4 O1 C12 O C sing 1.45 N N
5 C12 C14 C C sing 1.53 N N
6 C12 C13 C C sing 1.53 N N
7 N1 C5 N C sing 1.38 N Y
8 N1 C4 N C sing 1.38 N Y
9 C5 C7 C C sing 1.48 N N
10 C5 C6 C C doub 1.35 N Y
11 C7 C9 C C sing 1.41 N Y
12 C7 C8 C C doub 1.37 N Y
13 C9 N3 C N doub 1.31 N Y
14 N3 N2 N N sing 1.4 N Y
15 N2 C10 N C sing 1.47 N N
16 N2 C8 N C sing 1.35 N Y
17 C6 C C C sing 1.46 N Y
18 C C4 C C sing 1.41 N Y
19 C C1 C C doub 1.39 N Y
20 C4 C3 C C doub 1.39 N Y
21 C3 C2 C C sing 1.39 N Y
22 C2 N C N doub 1.33 N Y
23 C2 N4 C N sing 1.39 N N
24 N C1 N C sing 1.32 N Y
25 N4 C15 N C sing 1.4 N N
26 C15 C20 C C sing 1.39 N Y
27 C15 C16 C C doub 1.39 N Y
28 C20 C19 C C doub 1.38 N Y
29 C19 C18 C C sing 1.4 N Y
30 C18 C17 C C doub 1.4 N Y
31 C18 C21 C C sing 1.48 N N
32 C17 C16 C C sing 1.38 N Y
33 C21 C23 C C doub 1.36 N Y
34 C21 N5 C N sing 1.38 N Y
35 C23 N6 C N sing 1.34 N Y
36 N6 C22 N C doub 1.31 N Y
37 C22 C24 C C sing 1.51 N N
38 C22 N5 C N sing 1.35 N Y
39 N5 C25 N C sing 1.46 N N
40 C12 H12 C H sing 1.09 N N
41 C14 H141 C H sing 1.09 N N
42 C14 H142 C H sing 1.09 N N
43 C14 H143 C H sing 1.09 N N
44 C13 H131 C H sing 1.09 N N
45 C13 H132 C H sing 1.09 N N
46 C13 H133 C H sing 1.09 N N
47 C6 H6 C H sing 1.08 N N
48 C9 H9 C H sing 1.08 N N
49 C8 H8 C H sing 1.08 N N
50 C10 H101 C H sing 1.09 N N
51 C10 H102 C H sing 1.09 N N
52 C10 H103 C H sing 1.09 N N
53 C1 H1 C H sing 1.08 N N
54 C3 H3 C H sing 1.08 N N
55 N4 H4 N H sing 0.97 N N
56 C20 H20 C H sing 1.08 N N
57 C16 H16 C H sing 1.08 N N
58 C19 H19 C H sing 1.08 N N
59 C17 H17 C H sing 1.08 N N
60 C23 H23 C H sing 1.08 N N
61 C24 H241 C H sing 1.09 N N
62 C24 H242 C H sing 1.09 N N
63 C24 H243 C H sing 1.09 N N
64 C25 H251 C H sing 1.09 N N
65 C25 H252 C H sing 1.09 N N
66 C25 H253 C H sing 1.09 N N



PWU : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
PWU 5ap2 Open in New Window Bound ligand 1 1
PWU 5ap6 Open in New Window Bound ligand 1 1