Chemical Components in the PDB

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Q5Z : Summary

Code

Q5Z

One-letter code

X

Molecule name

4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine

Formula

C26 H30 N2 O3

Formal charge

0

Molecular weight

418.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCNCC4
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCNCC4

IUPAC InChI

InChI=1S/C26H30N2O3/c1-17-22(20-7-5-18(6-8-20)19-9-11-27-12-10-19)15-28-16-23(17)21-13-24(29-2)26(31-4)25(14-21)30-3/h5-8,13-16,19,27H,9-12H2,1-4H3

IUPAC InChI key

WGZBSMWSGOJXPI-UHFFFAOYSA-N
Q5Z

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-19

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned



Q5Z : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 0.633 -1.754 -0.507
2 C13 C C2 N Y N 0 3.729 0.379 -0.465
3 C15 C C3 N N N 0 5.988 0.073 0.565
4 C17 C C4 N N N 0 7.359 1.91 1.556
5 C20 C C5 N N N 0 6.732 0.282 -0.757
6 C21 C C6 N Y N 0 4.162 -1.624 0.782
7 C22 C C7 N Y N 0 2.879 -2.066 0.529
8 C24 C C8 N N N 0 -0.265 0.48 0.254
9 C26 C C9 N Y N 0 -4.147 1.478 -0.728
10 C28 C C10 N N N 0 -3.142 3.105 -2.143
11 C01 C C11 N N N 0 -5.93 -1.958 2.087
12 C03 C C12 N Y N 0 -5.084 -0.224 0.697
13 C04 C C13 N Y N 0 -3.968 -1.016 0.487
14 C05 C C14 N Y N 0 -2.933 -0.559 -0.327
15 C06 C C15 N Y N 0 -1.737 -1.407 -0.553
16 C07 C C16 N Y N 0 -1.871 -2.701 -1.054
17 C09 C C17 N Y N 0 0.409 -3.037 -1.005
18 C11 C C18 N Y N 0 2.013 -1.284 -0.232
19 C12 C C19 N Y N 0 2.446 -0.056 -0.729
20 C14 C C20 N Y N 0 4.587 -0.404 0.286
21 C16 C C21 N N N 0 5.934 1.4 1.327
22 C19 C C22 N N N 0 8.134 0.824 -0.467
23 C23 C C23 N Y N 0 -0.46 -0.916 -0.277
24 C25 C C24 N Y N 0 -3.027 0.691 -0.935
25 C29 C C25 N Y N 0 -5.176 1.024 0.09
26 C31 C C26 N N N 0 -6.231 2.704 1.403
27 N08 N N1 N Y N 0 -0.813 -3.46 -1.258
28 N18 N N2 N N N 0 8.028 2.094 0.262
29 O02 O O1 N N N 0 -6.091 -0.667 1.496
30 O27 O O2 N N N 0 -4.238 2.699 -1.321
31 O30 O O3 N N N 0 -6.273 1.801 0.296
32 H131 H H1 N N N 0 4.065 1.33 -0.85
33 H1 H H2 N N N 0 6.513 -0.67 1.165
34 H171 H H3 N N N 0 7.324 2.862 2.086
35 H172 H H4 N N N 0 7.913 1.183 2.151
36 H202 H H5 N N N 0 6.811 -0.668 -1.284
37 H201 H H6 N N N 0 6.186 0.997 -1.372
38 H211 H H7 N N N 0 4.836 -2.231 1.368
39 H221 H H8 N N N 0 2.549 -3.019 0.916
40 H243 H H9 N N N 0 -0.077 1.162 -0.575
41 H242 H H10 N N N 0 -1.163 0.795 0.786
42 H241 H H11 N N N 0 0.585 0.494 0.937
43 H281 H H12 N N N 0 -3.343 4.094 -2.554
44 H282 H H13 N N N 0 -2.232 3.137 -1.545
45 H283 H H14 N N N 0 -3.016 2.392 -2.958
46 H011 H H15 N N N 0 -6.803 -2.189 2.698
47 H013 H H16 N N N 0 -5.828 -2.707 1.301
48 H012 H H17 N N N 0 -5.037 -1.963 2.712
49 H041 H H18 N N N 0 -3.897 -1.985 0.959
50 H071 H H19 N N N 0 -2.855 -3.086 -1.278
51 H091 H H20 N N N 0 1.248 -3.692 -1.186
52 H121 H H21 N N N 0 1.778 0.554 -1.319
53 H161 H H22 N N N 0 5.376 2.132 0.744
54 H2 H H23 N N N 0 5.443 1.248 2.289
55 H192 H H24 N N N 0 8.684 0.103 0.137
56 H191 H H25 N N N 0 8.661 0.988 -1.407
57 H251 H H26 N N N 0 -2.226 1.046 -1.567
58 H312 H H27 N N N 0 -6.093 2.14 2.326
59 H313 H H28 N N N 0 -5.401 3.398 1.273
60 H311 H H29 N N N 0 -7.166 3.261 1.453
61 H3 H H30 N N N 0 8.935 2.519 0.381



Q5Z : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N08 C07 N C doub 1.32 N Y
2 N08 C09 N C sing 1.32 N Y
3 C01 O02 C O sing 1.43 N N
4 C07 C06 C C sing 1.39 N Y
5 C09 C10 C C doub 1.39 N Y
6 O02 C03 O C sing 1.36 N N
7 C04 C03 C C doub 1.38 N Y
8 C04 C05 C C sing 1.39 N Y
9 C31 O30 C O sing 1.43 N N
10 C03 C29 C C sing 1.39 N Y
11 C06 C05 C C sing 1.48 N N
12 C06 C23 C C doub 1.4 N Y
13 C10 C23 C C sing 1.4 N Y
14 C10 C11 C C sing 1.48 N N
15 C05 C25 C C doub 1.39 N Y
16 C23 C24 C C sing 1.51 N N
17 C22 C11 C C doub 1.39 N Y
18 C22 C21 C C sing 1.38 N Y
19 C11 C12 C C sing 1.39 N Y
20 C29 O30 C O sing 1.36 N N
21 C29 C26 C C doub 1.39 N Y
22 C21 C14 C C doub 1.38 N Y
23 C25 C26 C C sing 1.38 N Y
24 C26 O27 C O sing 1.36 N N
25 C12 C13 C C doub 1.38 N Y
26 C14 C13 C C sing 1.38 N Y
27 C14 C15 C C sing 1.51 N N
28 C20 C15 C C sing 1.53 N N
29 C20 C19 C C sing 1.53 N N
30 O27 C28 O C sing 1.43 N N
31 C15 C16 C C sing 1.53 N N
32 C19 N18 C N sing 1.47 N N
33 N18 C17 N C sing 1.47 N N
34 C16 C17 C C sing 1.53 N N
35 C13 H131 C H sing 1.08 N N
36 C15 H1 C H sing 1.09 N N
37 C17 H171 C H sing 1.09 N N
38 C17 H172 C H sing 1.09 N N
39 C20 H202 C H sing 1.09 N N
40 C20 H201 C H sing 1.09 N N
41 C21 H211 C H sing 1.08 N N
42 C22 H221 C H sing 1.08 N N
43 C24 H243 C H sing 1.09 N N
44 C24 H242 C H sing 1.09 N N
45 C24 H241 C H sing 1.09 N N
46 C28 H281 C H sing 1.09 N N
47 C28 H282 C H sing 1.09 N N
48 C28 H283 C H sing 1.09 N N
49 C01 H011 C H sing 1.09 N N
50 C01 H013 C H sing 1.09 N N
51 C01 H012 C H sing 1.09 N N
52 C04 H041 C H sing 1.08 N N
53 C07 H071 C H sing 1.08 N N
54 C09 H091 C H sing 1.08 N N
55 C12 H121 C H sing 1.08 N N
56 C16 H161 C H sing 1.09 N N
57 C16 H2 C H sing 1.09 N N
58 C19 H192 C H sing 1.09 N N
59 C19 H191 C H sing 1.09 N N
60 C25 H251 C H sing 1.08 N N
61 C31 H312 C H sing 1.09 N N
62 C31 H313 C H sing 1.09 N N
63 C31 H311 C H sing 1.09 N N
64 N18 H3 N H sing 1.01 N N



Q5Z : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Q5Z 6z36 Open in New Window Bound ligand 4 1