Chemical Components in the PDB

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0O5 : Summary

Code

0O5

One-letter code

X

Molecule name

4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
OpenEye OEToolkits 1.7.6 4-(3-methylisoquinolin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide

Formula

C23 H25 N3 O2

Formal charge

0

Molecular weight

375.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCN1CCOCC1)c4ccc(c3nc(cc2c3cccc2)C)cc4
SMILES CACTVS 3.370 Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4
SMILES OpenEye OEToolkits 1.7.6 Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4
Canonical SMILES CACTVS 3.370 Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4

IUPAC InChI

InChI=1S/C23H25N3O2/c1-17-16-20-4-2-3-5-21(20)22(25-17)18-6-8-19(9-7-18)23(27)24-10-11-26-12-14-28-15-13-26/h2-9,16H,10-15H2,1H3,(H,24,27)

IUPAC InChI key

TUUADNJAZQZKLA-UHFFFAOYSA-N
0O5

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-29

Last modified at

2012-05-11

Status

Released

Obsoleted

Not Assigned



0O5 : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O19 O O19 N N N 0 1.954 -1.704 -1.504
2 C18 C C18 N N N 0 1.644 -0.728 -0.848
3 N20 N N20 N N N 0 2.6 0.05 -0.304
4 C21 C C21 N N N 0 4.014 -0.28 -0.503
5 C22 C C22 N N N 0 4.885 0.754 0.213
6 N23 N N23 N N N 0 6.302 0.424 0.013
7 C28 C C28 N N N 0 7.168 1.516 0.48
8 C24 C C24 N N N 0 8.63 1.156 0.198
9 O26 O O26 N N N 0 8.939 -0.089 0.83
10 C25 C C25 N N N 0 8.115 -1.174 0.398
11 C27 C C27 N N N 0 6.648 -0.839 0.681
12 C13 C C13 N Y N 0 0.218 -0.393 -0.651
13 C17 C C17 N Y N 0 -0.138 0.731 0.098
14 C14 C C14 N Y N 0 -1.467 1.043 0.281
15 C16 C C16 N Y N 0 -0.774 -1.196 -1.22
16 C15 C C15 N Y N 0 -2.102 -0.882 -1.036
17 C9 C C9 N Y N 0 -2.457 0.237 -0.282
18 C4 C C4 N Y N 0 -3.886 0.573 -0.085
19 N6 N N6 N Y N 0 -4.3 1.821 -0.225
20 C2 C C2 N Y N 0 -5.564 2.176 -0.061
21 C1 C C1 N N N 0 -5.945 3.622 -0.241
22 C7 C C7 N Y N 0 -4.814 -0.44 0.249
23 C12 C C12 N Y N 0 -4.432 -1.778 0.404
24 C11 C C11 N Y N 0 -5.37 -2.712 0.727
25 C10 C C10 N Y N 0 -6.706 -2.357 0.905
26 C8 C C8 N Y N 0 -7.114 -1.065 0.761
27 C5 C C5 N Y N 0 -6.174 -0.078 0.43
28 C3 C C3 N Y N 0 -6.532 1.273 0.267
29 H1 H H1 N N N 0 2.353 0.828 0.22
30 H2 H H2 N N N 0 4.217 -1.27 -0.097
31 H3 H H3 N N N 0 4.242 -0.271 -1.569
32 H4 H H4 N N N 0 4.681 1.745 -0.194
33 H5 H H5 N N N 0 4.657 0.746 1.279
34 H7 H H7 N N N 0 6.912 2.435 -0.047
35 H8 H H8 N N N 0 7.029 1.658 1.551
36 H9 H H9 N N N 0 8.782 1.066 -0.877
37 H10 H H10 N N N 0 9.279 1.937 0.594
38 H11 H H11 N N N 0 8.252 -1.332 -0.672
39 H12 H H12 N N N 0 8.392 -2.08 0.938
40 H13 H H13 N N N 0 6.5 -0.734 1.756
41 H14 H H14 N N N 0 6.012 -1.638 0.302
42 H15 H H15 N N N 0 0.628 1.355 0.535
43 H16 H H16 N N N 0 -1.742 1.912 0.86
44 H17 H H17 N N N 0 -0.499 -2.062 -1.803
45 H18 H H18 N N N 0 -2.868 -1.503 -1.476
46 H19 H H19 N N N 0 -6.215 3.8 -1.282
47 H20 H H20 N N N 0 -6.795 3.857 0.4
48 H21 H H21 N N N 0 -5.101 4.257 0.029
49 H22 H H22 N N N 0 -3.4 -2.068 0.269
50 H23 H H23 N N N 0 -5.074 -3.743 0.847
51 H24 H H24 N N N 0 -7.429 -3.118 1.16
52 H25 H H25 N N N 0 -8.152 -0.803 0.901
53 H26 H H26 N N N 0 -7.557 1.589 0.396



0O5 : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C2 N6 C N doub 1.32 N Y
3 C2 C3 C C sing 1.36 N Y
4 N6 C4 N C sing 1.32 N Y
5 C14 C17 C C doub 1.38 N Y
6 C14 C9 C C sing 1.4 N Y
7 C17 C13 C C sing 1.4 N Y
8 C3 C5 C C doub 1.41 N Y
9 O19 C18 O C doub 1.22 N N
10 C4 C9 C C sing 1.48 N N
11 C4 C7 C C doub 1.41 N Y
12 C9 C15 C C doub 1.4 N Y
13 C13 C18 C C sing 1.48 N N
14 C13 C16 C C doub 1.4 N Y
15 C5 C7 C C sing 1.42 N Y
16 C5 C8 C C sing 1.4 N Y
17 C18 N20 C N sing 1.35 N N
18 C7 C12 C C sing 1.4 N Y
19 C15 C16 C C sing 1.38 N Y
20 C8 C10 C C doub 1.36 N Y
21 N20 C21 N C sing 1.47 N N
22 C12 C11 C C doub 1.36 N Y
23 C27 C25 C C sing 1.53 N N
24 C27 N23 C N sing 1.47 N N
25 C21 C22 C C sing 1.53 N N
26 C10 C11 C C sing 1.39 N Y
27 C25 O26 C O sing 1.43 N N
28 O26 C24 O C sing 1.43 N N
29 C22 N23 C N sing 1.47 N N
30 N23 C28 N C sing 1.47 N N
31 C28 C24 C C sing 1.53 N N
32 N20 H1 N H sing 0.97 N N
33 C21 H2 C H sing 1.09 N N
34 C21 H3 C H sing 1.09 N N
35 C22 H4 C H sing 1.09 N N
36 C22 H5 C H sing 1.09 N N
37 C28 H7 C H sing 1.09 N N
38 C28 H8 C H sing 1.09 N N
39 C24 H9 C H sing 1.09 N N
40 C24 H10 C H sing 1.09 N N
41 C25 H11 C H sing 1.09 N N
42 C25 H12 C H sing 1.09 N N
43 C27 H13 C H sing 1.09 N N
44 C27 H14 C H sing 1.09 N N
45 C17 H15 C H sing 1.08 N N
46 C14 H16 C H sing 1.08 N N
47 C16 H17 C H sing 1.08 N N
48 C15 H18 C H sing 1.08 N N
49 C1 H19 C H sing 1.09 N N
50 C1 H20 C H sing 1.09 N N
51 C1 H21 C H sing 1.09 N N
52 C12 H22 C H sing 1.08 N N
53 C11 H23 C H sing 1.08 N N
54 C10 H24 C H sing 1.08 N N
55 C8 H25 C H sing 1.08 N N
56 C3 H26 C H sing 1.08 N N



0O5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0O5 4edz Open in New Window Bound ligand 4 1