Chemical Components in the PDB

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0VE : Summary

Code

0VE

One-letter code

X

Molecule name

3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol
OpenEye OEToolkits 1.7.6 3-[8-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]amino]imidazo[1,2-a]pyrazin-5-yl]phenol

Formula

C22 H23 N5 O2

Formal charge

0

Molecular weight

389.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c3nccn3c(c1)c2cccc(O)c2)Nc4ccc(N(CC)CCO)cc4
SMILES CACTVS 3.370 CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
SMILES OpenEye OEToolkits 1.7.6 CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc(c4)O
Canonical SMILES CACTVS 3.370 CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc(c4)O

IUPAC InChI

InChI=1S/C22H23N5O2/c1-2-26(12-13-28)18-8-6-17(7-9-18)25-21-22-23-10-11-27(22)20(15-24-21)16-4-3-5-19(29)14-16/h3-11,14-15,28-29H,2,12-13H2,1H3,(H,24,25)

IUPAC InChI key

HNXXZSFGRGLZTI-UHFFFAOYSA-N
0VE

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-10

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned



0VE : Atoms of Molecule

Total Number of Atoms: 52
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 -3.002 1.418 -0.168
2 C2 C C2 N Y N 0 -1.823 2.112 -0.061
3 C3 C C3 N Y N 0 -0.613 1.386 0.078
4 C4 C C4 N Y N 0 -2.975 0.04 -0.132
5 N5 N N5 N Y N 0 -0.639 0.067 0.102
6 C6 C C6 N Y N 0 -1.784 -0.608 0.0020
7 N7 N N7 N Y N 0 -2.102 3.402 -0.116
8 C8 C C8 N Y N 0 -4.231 -0.729 -0.237
9 N9 N N9 N N N 0 0.592 2.059 0.187
10 C10 C C10 N Y N 0 -3.998 2.336 -0.289
11 C11 C C11 N Y N 0 -3.418 3.56 -0.254
12 C12 C C12 N Y N 0 4.178 -0.068 0.229
13 C13 C C13 N Y N 0 -4.671 -1.503 0.838
14 N14 N N14 N N N 0 5.38 -0.784 0.246
15 C15 C C15 N Y N 0 1.795 1.343 0.204
16 C16 C C16 N Y N 0 3.126 -0.496 -0.57
17 C17 C C17 N Y N 0 4.035 1.067 1.016
18 C18 C C18 N Y N 0 -5.849 -2.222 0.731
19 C19 C C19 N Y N 0 1.938 0.207 -0.583
20 C20 C C20 N Y N 0 2.849 1.774 0.999
21 O21 O O21 N N N 0 -6.281 -2.977 1.776
22 C22 C C22 N Y N 0 -4.987 -0.681 -1.411
23 O23 O O23 N N N 0 7.405 -1.061 -1.802
24 C24 C C24 N Y N 0 -6.159 -1.401 -1.506
25 C25 C C25 N N N 0 5.531 -1.981 -0.584
26 C26 C C26 N N N 0 6.487 -0.336 1.095
27 C27 C C27 N Y N 0 -6.591 -2.172 -0.442
28 C28 C C28 N N N 0 6.084 -1.585 -1.954
29 C29 C C29 N N N 0 6.372 -0.994 2.472
30 H1 H H1 N N N 0 -1.768 -1.687 0.03
31 H2 H H2 N N N 0 0.603 3.027 0.252
32 H3 H H3 N N N 0 -5.052 2.128 -0.393
33 H4 H H4 N N N 0 -3.936 4.505 -0.326
34 H5 H H5 N N N 0 -4.093 -1.542 1.75
35 H6 H H6 N N N 0 3.238 -1.379 -1.182
36 H7 H H7 N N N 0 4.851 1.398 1.641
37 H8 H H8 N N N 0 1.12 -0.126 -1.204
38 H9 H H9 N N N 0 2.737 2.657 1.611
39 H10 H H10 N N N 0 -6.857 -2.503 2.392
40 H11 H H11 N N N 0 -4.653 -0.08 -2.244
41 H12 H H12 N N N 0 7.819 -0.789 -2.633
42 H13 H H13 N N N 0 -6.742 -1.363 -2.414
43 H14 H H14 N N N 0 6.22 -2.674 -0.101
44 H15 H H15 N N N 0 4.561 -2.462 -0.709
45 H16 H H16 N N N 0 7.435 -0.619 0.636
46 H17 H H17 N N N 0 6.446 0.747 1.205
47 H18 H H18 N N N 0 -7.509 -2.734 -0.522
48 H19 H H19 N N N 0 5.442 -0.825 -2.4
49 H20 H H20 N N N 0 6.114 -2.461 -2.602
50 H21 H H21 N N N 0 7.196 -0.661 3.103
51 H22 H H22 N N N 0 5.425 -0.711 2.931
52 H23 H H23 N N N 0 6.414 -2.077 2.362



0VE : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C24 C22 C C doub 1.38 N Y
2 C24 C27 C C sing 1.38 N Y
3 C22 C8 C C sing 1.4 N Y
4 C27 C18 C C doub 1.39 N Y
5 C29 C26 C C sing 1.53 N N
6 C8 C4 C C sing 1.48 N N
7 C8 C13 C C doub 1.4 N Y
8 C18 C13 C C sing 1.38 N Y
9 C18 O21 C O sing 1.36 N N
10 C6 C4 C C doub 1.36 N Y
11 C6 N5 C N sing 1.33 N Y
12 C26 N14 C N sing 1.47 N N
13 C4 N1 C N sing 1.38 N Y
14 N5 C3 N C doub 1.32 N Y
15 C16 C19 C C doub 1.38 N Y
16 C16 C12 C C sing 1.39 N Y
17 C19 C15 C C sing 1.39 N Y
18 N14 C12 N C sing 1.4 N N
19 N14 C25 N C sing 1.46 N N
20 N1 C10 N C sing 1.36 N Y
21 N1 C2 N C sing 1.37 N Y
22 C12 C17 C C doub 1.39 N Y
23 C3 C2 C C sing 1.42 N Y
24 C3 N9 C N sing 1.38 N N
25 C10 C11 C C doub 1.35 N Y
26 C2 N7 C N doub 1.32 N Y
27 C15 N9 C N sing 1.4 N N
28 C15 C20 C C doub 1.39 N Y
29 C28 C25 C C sing 1.53 N N
30 C28 O23 C O sing 1.43 N N
31 C17 C20 C C sing 1.38 N Y
32 C11 N7 C N sing 1.33 N Y
33 C6 H1 C H sing 1.08 N N
34 N9 H2 N H sing 0.97 N N
35 C10 H3 C H sing 1.08 N N
36 C11 H4 C H sing 1.08 N N
37 C13 H5 C H sing 1.08 N N
38 C16 H6 C H sing 1.08 N N
39 C17 H7 C H sing 1.08 N N
40 C19 H8 C H sing 1.08 N N
41 C20 H9 C H sing 1.08 N N
42 O21 H10 O H sing 0.97 N N
43 C22 H11 C H sing 1.08 N N
44 O23 H12 O H sing 0.97 N N
45 C24 H13 C H sing 1.08 N N
46 C25 H14 C H sing 1.09 N N
47 C25 H15 C H sing 1.09 N N
48 C26 H16 C H sing 1.09 N N
49 C26 H17 C H sing 1.09 N N
50 C27 H18 C H sing 1.08 N N
51 C28 H19 C H sing 1.09 N N
52 C28 H20 C H sing 1.09 N N
53 C29 H21 C H sing 1.09 N N
54 C29 H22 C H sing 1.09 N N
55 C29 H23 C H sing 1.09 N N



0VE : Used in PDB Entries

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