Chemical Components in the PDB

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FQ5 : Summary

Code

FQ5

One-letter code

X

Molecule name

8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Formula

C23 H23 Cl N6 O

Formal charge

0

Molecular weight

434.921 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5
Canonical SMILES CACTVS 3.385 Clc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5

IUPAC InChI

InChI=1S/C23H23ClN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31)

IUPAC InChI key

LDSDVQOOEYCWQS-UHFFFAOYSA-N
FQ5

wwPDB Information

Atom count

54 (31 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



FQ5 : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 8.915 -0.762 0.234
2 N2 N N1 N Y N 0 -3.457 1.664 -0.549
3 C3 C C2 N Y N 0 6.976 -1.829 1.149
4 C4 C C3 N Y N 0 6.178 -0.832 0.62
5 C6 C C4 N N N 0 4.686 -0.87 0.832
6 C13 C C5 N Y N 0 -2.182 1.952 -0.601
7 C14 C C6 N Y N 0 -4.802 -0.432 -0.679
8 C15 C C7 N Y N 0 -5.989 -2.323 -1.3
9 O O O1 N N N 0 -9.367 -0.673 0.655
10 C22 C C8 N N N 0 4.242 0.391 1.578
11 C20 C C9 N N N 0 -8.305 -0.079 0.63
12 C17 C C10 N Y N 0 -7.128 -0.644 -0.046
13 C16 C C11 N Y N 0 -7.147 -1.879 -0.694
14 N3 N N2 N Y N 0 -4.879 -1.606 -1.276
15 N5 N N3 N N N 0 -8.158 1.129 1.223
16 C19 C C12 N N N 0 -6.964 1.777 1.183
17 N4 N N4 N N N 0 -5.909 1.301 0.593
18 C18 C C13 N Y N 0 -5.93 0.102 -0.034
19 N1 N N5 N Y N 0 -3.599 0.276 -0.683
20 C12 C C14 N Y N 0 -2.356 -0.257 -0.817
21 C11 C C15 N Y N 0 -1.467 0.761 -0.769
22 C10 C C16 N N N 0 0.031 0.635 -0.878
23 C9 C C17 N N N 0 0.63 0.445 0.517
24 N N N6 N N N 0 2.09 0.322 0.411
25 C8 C C18 N N N 0 2.464 -0.904 -0.306
26 C7 C C19 N N N 0 3.978 -0.927 -0.525
27 C21 C C20 N N N 0 2.72 0.375 1.736
28 C5 C C21 N Y N 0 6.746 0.195 -0.111
29 C C C22 N Y N 0 8.116 0.233 -0.3
30 CL CL CL1 N N N 0 8.831 1.529 -1.207
31 C2 C C23 N Y N 0 8.345 -1.793 0.956
32 H1 H H1 N N N 0 9.984 -0.735 0.083
33 H2 H H2 N N N 0 6.531 -2.635 1.713
34 H3 H H3 N N N 0 4.424 -1.751 1.418
35 H7 H H7 N N N 0 4.54 1.273 1.011
36 H4 H H4 N N N 0 -1.754 2.941 -0.527
37 H5 H H5 N N N 0 -5.991 -3.278 -1.805
38 H6 H H6 N N N 0 4.71 0.415 2.562
39 H8 H H8 N N N 0 -8.047 -2.474 -0.722
40 H9 H H9 N N N 0 -8.911 1.536 1.679
41 H10 H H10 N N N 0 -6.888 2.739 1.668
42 H11 H H11 N N N 0 -2.121 -1.304 -0.939
43 H12 H H12 N N N 0 0.279 -0.225 -1.5
44 H13 H H13 N N N 0 0.44 1.539 -1.329
45 H14 H H14 N N N 0 0.382 1.305 1.139
46 H15 H H15 N N N 0 0.221 -0.46 0.967
47 H17 H H17 N N N 0 2.169 -1.773 0.282
48 H18 H H18 N N N 0 1.957 -0.93 -1.271
49 H19 H H19 N N N 0 4.272 -0.066 -1.125
50 H20 H H20 N N N 0 4.257 -1.844 -1.043
51 H21 H H21 N N N 0 2.424 -0.5 2.315
52 H22 H H22 N N N 0 2.399 1.279 2.254
53 H23 H H23 N N N 0 6.121 0.969 -0.531
54 H24 H H24 N N N 0 8.969 -2.572 1.369



FQ5 : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 N2 C N doub 1.31 N Y
2 C13 C11 C C sing 1.4 N Y
3 C10 C11 C C sing 1.51 N N
4 C10 C9 C C sing 1.53 N N
5 N2 N1 N N sing 1.4 N Y
6 C11 C12 C C doub 1.35 N Y
7 N1 C12 N C sing 1.36 N Y
8 N1 C14 N C sing 1.4 N N
9 CL C CL C sing 1.74 N N
10 C7 C8 C C sing 1.53 N N
11 C7 C6 C C sing 1.53 N N
12 N3 C14 N C doub 1.32 N Y
13 N3 C15 N C sing 1.32 N Y
14 C14 C18 C C sing 1.4 N Y
15 C8 N C N sing 1.47 N N
16 N4 C18 N C sing 1.35 N N
17 N4 C19 N C doub 1.3 N N
18 C18 C17 C C doub 1.41 N Y
19 C C5 C C doub 1.38 N Y
20 C C1 C C sing 1.38 N Y
21 C15 C16 C C doub 1.38 N Y
22 C9 N C N sing 1.47 N N
23 N C21 N C sing 1.47 N N
24 C5 C4 C C sing 1.38 N Y
25 C19 N5 C N sing 1.36 N N
26 C1 C2 C C doub 1.38 N Y
27 C17 C16 C C sing 1.39 N Y
28 C17 C20 C C sing 1.47 N N
29 C4 C6 C C sing 1.51 N N
30 C4 C3 C C doub 1.38 N Y
31 C6 C22 C C sing 1.53 N N
32 N5 C20 N C sing 1.35 N N
33 C2 C3 C C sing 1.38 N Y
34 C20 O C O doub 1.22 N N
35 C22 C21 C C sing 1.53 N N
36 C1 H1 C H sing 1.08 N N
37 C3 H2 C H sing 1.08 N N
38 C6 H3 C H sing 1.09 N N
39 C13 H4 C H sing 1.08 N N
40 C15 H5 C H sing 1.08 N N
41 C22 H6 C H sing 1.09 N N
42 C22 H7 C H sing 1.09 N N
43 C16 H8 C H sing 1.08 N N
44 N5 H9 N H sing 0.97 N N
45 C19 H10 C H sing 1.08 N N
46 C12 H11 C H sing 1.08 N N
47 C10 H12 C H sing 1.09 N N
48 C10 H13 C H sing 1.09 N N
49 C9 H14 C H sing 1.09 N N
50 C9 H15 C H sing 1.09 N N
51 C8 H17 C H sing 1.09 N N
52 C8 H18 C H sing 1.09 N N
53 C7 H19 C H sing 1.09 N N
54 C7 H20 C H sing 1.09 N N
55 C21 H21 C H sing 1.09 N N
56 C21 H22 C H sing 1.09 N N
57 C5 H23 C H sing 1.08 N N
58 C2 H24 C H sing 1.08 N N



FQ5 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
FQ5 6h4p Open in New Window Bound ligand 4 1
FQ5 6h4z Open in New Window Bound ligand 2 1