Chemical Components in the PDB

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LWQ : Summary

Code

LWQ

One-letter code

X

Molecule name

~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide

Formula

C27 H23 N5 O2

Formal charge

2

Molecular weight

449.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15
SMILES OpenEye OEToolkits 2.0.7 C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C
Canonical SMILES CACTVS 3.385 C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15
Canonical SMILES OpenEye OEToolkits 2.0.7 C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C

IUPAC InChI

InChI=1S/C27H21N5O2/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21/h3-17H,1-2H3/p+2

IUPAC InChI key

KPOOEJJPTYXNTN-UHFFFAOYSA-P
LWQ

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-24

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned



LWQ : Atoms of Molecule

Total Number of Atoms: 57
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 0.0 1.97 -0.001
2 N3 N N2 N N N 0 -2.397 0.503 0.019
3 C4 C C1 N Y N 0 1.191 4.012 -0.01
4 C5 C C2 N Y N 0 0.0 4.72 -0.001
5 C6 C C3 N N N 0 -2.424 1.85 0.019
6 C7 C C4 N N N 0 2.424 1.85 -0.02
7 C8 C C5 N Y N 0 -3.591 -0.22 -0.07
8 C10 C C6 N Y N 0 -3.63 -1.431 -0.771
9 C13 C C7 N Y N 0 -4.738 0.255 0.539
10 C15 C C8 N Y N 0 -8.201 -2.048 0.153
11 C17 C C9 N Y N 0 -7.117 -0.091 1.012
12 C20 C C10 N Y N 0 5.875 -1.723 0.311
13 C21 C C11 N Y N 0 3.63 -1.431 0.77
14 C22 C C12 N Y N 0 7.119 -0.086 -1.002
15 C24 C C13 N Y N 0 8.198 -2.054 -0.162
16 C26 C C14 N N N 0 -4.714 -3.391 -1.618
17 C1 C C15 N Y N 0 -1.191 4.012 0.009
18 C2 C C16 N Y N 0 -1.155 2.616 0.009
19 C3 C C17 N Y N 0 1.155 2.616 -0.01
20 O1 O O1 N N N 0 -3.488 2.437 0.028
21 N2 N N3 N N N 0 2.397 0.502 -0.02
22 O2 O O2 N N N 0 3.488 2.437 -0.028
23 C9 C C18 N Y N 0 3.591 -0.22 0.069
24 N4 N N4 N Y N 1 -4.733 -2.131 -0.872
25 C11 C C19 N Y N 0 -5.875 -1.723 -0.31
26 C12 C C20 N Y N 0 -5.912 -0.509 0.421
27 C14 C C21 N Y N 0 -7.051 -2.485 -0.428
28 C16 C C22 N Y N 0 -8.237 -0.851 0.867
29 C18 C C23 N Y N 0 4.739 0.257 -0.534
30 C19 C C24 N Y N 0 5.914 -0.507 -0.416
31 N5 N N5 N Y N 1 4.732 -2.131 0.872
32 C23 C C25 N Y N 0 8.236 -0.852 -0.867
33 C25 C C26 N Y N 0 7.049 -2.488 0.424
34 C27 C C27 N N N 0 4.713 -3.391 1.619
35 H5 H H1 N N N 0 -1.55 0.034 0.08
36 H2 H H2 N N N 0 2.137 4.534 -0.019
37 H3 H H3 N N N 0 0.0 5.8 -0.001
38 H6 H H4 N N N 0 -2.729 -1.797 -1.24
39 H7 H H5 N N N 0 -4.731 1.184 1.089
40 H9 H H6 N N N 0 -9.101 -2.638 0.06
41 H11 H H7 N N N 0 -7.157 0.834 1.567
42 H13 H H8 N N N 0 2.728 -1.798 1.239
43 H14 H H9 N N N 0 7.159 0.839 -1.558
44 H16 H H10 N N N 0 9.098 -2.644 -0.068
45 H19 H H11 N N N 0 -4.466 -4.21 -0.942
46 H18 H H12 N N N 0 -5.695 -3.568 -2.059
47 H20 H H13 N N N 0 -3.965 -3.334 -2.409
48 H1 H H14 N N N 0 -2.136 4.534 0.018
49 H4 H H15 N N N 0 1.55 0.034 -0.082
50 H8 H H16 N N N 0 -7.041 -3.415 -0.977
51 H10 H H17 N N N 0 -9.162 -0.529 1.321
52 H12 H H18 N N N 0 4.734 1.189 -1.081
53 H15 H H19 N N N 0 9.165 -0.524 -1.311
54 H17 H H20 N N N 0 7.039 -3.418 0.973
55 H23 H H21 N N N 0 4.95 -3.197 2.665
56 H22 H H22 N N N 0 3.722 -3.84 1.548
57 H21 H H23 N N N 0 5.452 -4.074 1.199



LWQ : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 N5 C N sing 1.46 N N
2 C25 C24 C C doub 1.36 N Y
3 C25 C20 C C sing 1.41 N Y
4 C24 C23 C C sing 1.39 N Y
5 N5 C20 N C doub 1.34 N Y
6 N5 C21 N C sing 1.31 N Y
7 C20 C19 C C sing 1.42 N Y
8 C23 C22 C C doub 1.36 N Y
9 C21 C9 C C doub 1.4 N Y
10 C19 C22 C C sing 1.4 N Y
11 C19 C18 C C doub 1.41 N Y
12 C9 C18 C C sing 1.38 N Y
13 C9 N2 C N sing 1.4 N N
14 O2 C7 O C doub 1.22 N N
15 N2 C7 N C sing 1.35 N N
16 C7 C3 C C sing 1.48 N N
17 C3 C4 C C doub 1.4 N Y
18 C3 N1 C N sing 1.32 N Y
19 C4 C5 C C sing 1.39 N Y
20 N1 C2 N C doub 1.32 N Y
21 C17 C16 C C doub 1.36 N Y
22 C17 C12 C C sing 1.41 N Y
23 C16 C15 C C sing 1.39 N Y
24 C13 C12 C C doub 1.41 N Y
25 C13 C8 C C sing 1.38 N Y
26 C5 C1 C C doub 1.39 N Y
27 C2 C1 C C sing 1.4 N Y
28 C2 C6 C C sing 1.48 N N
29 C12 C11 C C sing 1.42 N Y
30 N3 C8 N C sing 1.4 N N
31 N3 C6 N C sing 1.35 N N
32 C8 C10 C C doub 1.4 N Y
33 C15 C14 C C doub 1.36 N Y
34 C6 O1 C O doub 1.22 N N
35 C11 C14 C C sing 1.41 N Y
36 C11 N4 C N doub 1.34 N Y
37 C10 N4 C N sing 1.31 N Y
38 N4 C26 N C sing 1.46 N N
39 N3 H5 N H sing 0.97 N N
40 C4 H2 C H sing 1.08 N N
41 C5 H3 C H sing 1.08 N N
42 C10 H6 C H sing 1.08 N N
43 C13 H7 C H sing 1.08 N N
44 C15 H9 C H sing 1.08 N N
45 C17 H11 C H sing 1.08 N N
46 C21 H13 C H sing 1.08 N N
47 C22 H14 C H sing 1.08 N N
48 C24 H16 C H sing 1.08 N N
49 C26 H19 C H sing 1.09 N N
50 C26 H18 C H sing 1.09 N N
51 C26 H20 C H sing 1.09 N N
52 C1 H1 C H sing 1.08 N N
53 N2 H4 N H sing 0.97 N N
54 C14 H8 C H sing 1.08 N N
55 C16 H10 C H sing 1.08 N N
56 C18 H12 C H sing 1.08 N N
57 C23 H15 C H sing 1.08 N N
58 C25 H17 C H sing 1.08 N N
59 C27 H23 C H sing 1.09 N N
60 C27 H22 C H sing 1.09 N N
61 C27 H21 C H sing 1.09 N N



LWQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LWQ 6sx3 Open in New Window Bound ligand 1 1