Chemical Components in the PDB

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FQN : Summary

Code

FQN

One-letter code

X

Molecule name

8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Formula

C20 H24 N6 O

Formal charge

0

Molecular weight

364.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC=Nc2c1ccnc2n3cc(cn3)C4CCN(CC4)C5CCCC5
SMILES OpenEye OEToolkits 2.0.6 c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)C4CCN(CC4)C5CCCC5
Canonical SMILES CACTVS 3.385 O=C1NC=Nc2c1ccnc2n3cc(cn3)C4CCN(CC4)C5CCCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)C4CCN(CC4)C5CCCC5

IUPAC InChI

InChI=1S/C20H24N6O/c27-20-17-5-8-21-19(18(17)22-13-23-20)26-12-15(11-24-26)14-6-9-25(10-7-14)16-3-1-2-4-16/h5,8,11-14,16H,1-4,6-7,9-10H2,(H,22,23,27)

IUPAC InChI key

XYBBSEAKIBCXQV-UHFFFAOYSA-N
FQN

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-23

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned



FQN : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N N N 0 -6.455 0.749 0.079
2 C7 C C2 N Y N 0 0.067 0.828 -0.682
3 C8 C C3 N Y N 0 0.489 -0.339 -0.035
4 C3 C C4 N Y N 0 -4.052 0.181 -0.045
5 N1 N N1 N N N 0 -6.082 2.046 -0.042
6 C6 C C5 N N N 0 -4.77 2.379 -0.155
7 C11 C C6 N N N 0 2.706 -0.819 -1.042
8 C10 C C7 N N N 0 1.917 -0.718 0.266
9 C9 C C8 N Y N 0 -0.609 -1.066 0.273
10 C14 C C9 N N N 0 2.553 0.353 1.156
11 O O O1 N N N 0 -7.626 0.433 0.18
12 C4 C C10 N Y N 0 -5.387 -0.261 0.077
13 C C C11 N Y N 0 -5.637 -1.628 0.191
14 N2 N N2 N N N 0 -3.806 1.507 -0.155
15 C2 C C12 N Y N 0 -3.027 -0.779 -0.047
16 N N N3 N Y N 0 -3.324 -2.06 0.065
17 C1 C C13 N Y N 0 -4.566 -2.497 0.18
18 N3 N N4 N Y N 0 -1.694 -0.378 -0.167
19 N4 N N5 N Y N 0 -1.239 0.806 -0.762
20 C13 C C14 N N N 0 4.02 -0.007 1.408
21 N5 N N6 N N N 0 4.732 -0.09 0.127
22 C12 C C15 N N N 0 4.168 -1.144 -0.727
23 H1 H H1 N N N 0 0.709 1.615 -1.05
24 H2 H H2 N N N 0 -6.758 2.742 -0.049
25 H3 H H3 N N N 0 -4.514 3.424 -0.25
26 H4 H H4 N N N 0 2.283 -1.61 -1.662
27 H5 H H5 N N N 0 2.651 0.13 -1.575
28 H6 H H6 N N N 0 1.938 -1.679 0.78
29 H7 H H7 N N N 0 -0.621 -2.021 0.778
30 H8 H H8 N N N 0 2.497 1.321 0.658
31 H9 H H9 N N N 0 2.021 0.4 2.106
32 H10 H H10 N N N 0 -6.647 -1.999 0.285
33 H11 H H11 N N N 0 -4.746 -3.559 0.268
34 H12 H H12 N N N 0 4.48 0.761 2.03
35 H13 H H13 N N N 0 4.075 -0.968 1.919
36 H16 H H16 N N N 0 4.223 -2.101 -0.207
37 H17 H H17 N N N 0 4.736 -1.202 -1.655
38 C15 C C16 N N N 0 6.171 -0.297 0.337
39 C16 C C17 N N N 0 6.895 -0.382 -1.018
40 C17 C C18 N N N 0 7.913 0.777 -1.047
41 C18 C C19 N N N 0 8.175 1.09 0.447
42 C19 C C20 N N N 0 6.774 0.91 1.084
43 H14 H H14 N N N 0 6.337 -1.211 0.907
44 H20 H H20 N N N 0 7.488 1.645 -1.55
45 H15 H H15 N N N 0 7.413 -1.337 -1.106
46 H18 H H18 N N N 0 6.178 -0.269 -1.832
47 H19 H H19 N N N 0 8.834 0.463 -1.538
48 H21 H H21 N N N 0 8.886 0.381 0.871
49 H22 H H22 N N N 0 8.527 2.114 0.571
50 H23 H H23 N N N 0 6.166 1.8 0.926
51 H24 H H24 N N N 0 6.865 0.693 2.149



FQN : 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 C13 C14 C C sing 1.53 N N
2 C13 N5 C N sing 1.47 N N
3 C14 C10 C C sing 1.53 N N
4 N5 C12 N C sing 1.47 N N
5 C7 N4 C N doub 1.31 N Y
6 C7 C8 C C sing 1.4 N Y
7 C10 C8 C C sing 1.51 N N
8 C10 C11 C C sing 1.53 N N
9 N4 N3 N N sing 1.4 N Y
10 C8 C9 C C doub 1.35 N Y
11 N3 C9 N C sing 1.36 N Y
12 N3 C2 N C sing 1.4 N N
13 N C2 N C doub 1.32 N Y
14 N C1 N C sing 1.32 N Y
15 C2 C3 C C sing 1.4 N Y
16 C12 C11 C C sing 1.53 N N
17 N2 C3 N C sing 1.35 N N
18 N2 C6 N C doub 1.3 N N
19 C1 C C C doub 1.38 N Y
20 C3 C4 C C doub 1.41 N Y
21 C6 N1 C N sing 1.36 N N
22 C C4 C C sing 1.39 N Y
23 C4 C5 C C sing 1.47 N N
24 N1 C5 N C sing 1.35 N N
25 C5 O C O doub 1.22 N N
26 C7 H1 C H sing 1.08 N N
27 N1 H2 N H sing 0.97 N N
28 C6 H3 C H sing 1.08 N N
29 C11 H4 C H sing 1.09 N N
30 C11 H5 C H sing 1.09 N N
31 C10 H6 C H sing 1.09 N N
32 C9 H7 C H sing 1.08 N N
33 C14 H8 C H sing 1.09 N N
34 C14 H9 C H sing 1.09 N N
35 C H10 C H sing 1.08 N N
36 C1 H11 C H sing 1.08 N N
37 C13 H12 C H sing 1.09 N N
38 C13 H13 C H sing 1.09 N N
39 C12 H16 C H sing 1.09 N N
40 C12 H17 C H sing 1.09 N N
41 N5 C15 N C sing 1.47 N N
42 C15 C16 C C sing 1.54 N N
43 C16 C17 C C sing 1.54 N N
44 C17 C18 C C sing 1.55 N N
45 C18 C19 C C sing 1.55 N N
46 C19 C15 C C sing 1.54 N N
47 C15 H14 C H sing 1.09 N N
48 C16 H15 C H sing 1.09 N N
49 C16 H18 C H sing 1.09 N N
50 C17 H19 C H sing 1.09 N N
51 C17 H20 C H sing 1.09 N N
52 C18 H21 C H sing 1.09 N N
53 C18 H22 C H sing 1.09 N N
54 C19 H23 C H sing 1.09 N N
55 C19 H24 C H sing 1.09 N N



FQN : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
FQN 6h4v Open in New Window Bound ligand 4 1
FQN 6h52 Open in New Window Bound ligand 1 1