Chemical Components in the PDB

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5UJ : Summary

Code

5UJ

One-letter code

X

Molecule name

8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Formula

C23 H22 Cl2 N6 O

Formal charge

0

Molecular weight

469.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
SMILES OpenEye OEToolkits 2.0.4 c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN4CCC(CC4)c5cc(cc(c5)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN4CCC(CC4)c5cc(cc(c5)Cl)Cl

IUPAC InChI

InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32)

IUPAC InChI key

RLRGPZGIQMEBLC-UHFFFAOYSA-N
5UJ

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-03

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned



5UJ : 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 C4 C C1 N Y N 0 7.941 -0.949 -0.243
2 C5 C C2 N Y N 0 8.261 0.389 -0.103
3 C6 C C3 N N N 0 4.166 -0.827 -0.22
4 C3 C C4 N Y N 0 6.615 -1.343 -0.28
5 C2 C C5 N Y N 0 5.61 -0.398 -0.178
6 C1 C C6 N Y N 0 5.93 0.939 -0.039
7 C C C7 N Y N 0 7.256 1.334 -0.002
8 C17 C C9 N Y N 0 -7.888 0.456 -0.461
9 O O O1 N N N 0 -10.097 -0.063 -1.056
10 C20 C C8 N N N 0 -9.017 -0.463 -0.665
11 C16 C C10 N Y N 0 -7.976 1.828 -0.697
12 C15 C C11 N Y N 0 -6.859 2.608 -0.475
13 N3 N N1 N Y N 0 -5.724 2.082 -0.049
14 N5 N N2 N N N 0 -8.805 -1.773 -0.395
15 C19 C C12 N N N 0 -7.591 -2.201 0.04
16 N4 N N3 N N N 0 -6.576 -1.411 0.224
17 C18 C C13 N Y N 0 -6.664 -0.081 -0.006
18 C14 C C14 N Y N 0 -5.582 0.792 0.191
19 N1 N N4 N Y N 0 -4.356 0.295 0.64
20 C12 C C15 N Y N 0 -3.139 0.863 0.434
21 N2 N N5 N Y N 0 -4.163 -0.873 1.387
22 C13 C C16 N Y N 0 -2.882 -1.006 1.617
23 C11 C C17 N Y N 0 -2.214 0.073 1.028
24 C10 C C18 N N N 0 -0.727 0.314 1.05
25 C9 C C19 N N N 0 -0.083 -0.358 -0.165
26 N N N6 N N N 0 1.367 -0.124 -0.143
27 C8 C C20 N N N 0 1.987 -0.546 -1.405
28 C7 C C21 N N N 0 3.467 -0.155 -1.404
29 C21 C C22 N N N 0 1.991 -0.793 1.005
30 C22 C C23 N N N 0 3.471 -0.409 1.078
31 H2 H H2 N N N 0 4.11 -1.91 -0.331
32 CL1 CL CL1 N N N 0 9.202 -2.135 -0.378
33 CL CL CL2 N N N 0 7.657 3.013 0.173
34 H1 H H1 N N N 0 9.296 0.697 -0.074
35 H3 H H3 N N N 0 6.364 -2.388 -0.389
36 H4 H H4 N N N 0 5.145 1.676 0.04
37 H5 H H5 N N N 0 -8.898 2.27 -1.045
38 H6 H H6 N N N 0 -6.914 3.671 -0.654
39 H8 H H8 N N N 0 -7.463 -3.254 0.245
40 H7 H H7 N N N 0 -9.526 -2.412 -0.513
41 H9 H H9 N N N 0 -2.945 1.778 -0.105
42 H10 H H10 N N N 0 -2.419 -1.81 2.169
43 H11 H H11 N N N 0 -0.532 1.386 1.017
44 H12 H H12 N N N 0 -0.305 -0.104 1.963
45 H13 H H13 N N N 0 -0.278 -1.43 -0.132
46 H14 H H14 N N N 0 -0.505 0.06 -1.078
47 H16 H H16 N N N 0 1.897 -1.627 -1.51
48 H17 H H17 N N N 0 1.483 -0.057 -2.239
49 H18 H H18 N N N 0 3.557 0.928 -1.313
50 H19 H H19 N N N 0 3.93 -0.482 -2.335
51 H20 H H20 N N N 0 1.49 -0.483 1.923
52 H21 H H21 N N N 0 1.902 -1.873 0.889
53 H22 H H22 N N N 0 3.938 -0.918 1.922
54 H23 H H23 N N N 0 3.561 0.669 1.208



5UJ : 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 CL C CL C sing 1.74 N N
2 C5 C C C doub 1.38 N Y
3 C5 C4 C C sing 1.38 N Y
4 CL1 C4 CL C sing 1.74 N N
5 C C1 C C sing 1.38 N Y
6 C4 C3 C C doub 1.38 N Y
7 C1 C2 C C doub 1.38 N Y
8 C3 C2 C C sing 1.38 N Y
9 C2 C6 C C sing 1.51 N N
10 C6 C7 C C sing 1.53 N N
11 C6 C22 C C sing 1.53 N N
12 C7 C8 C C sing 1.53 N N
13 C22 C21 C C sing 1.53 N N
14 C8 N C N sing 1.47 N N
15 C21 N C N sing 1.47 N N
16 N C9 N C sing 1.47 N N
17 C9 C10 C C sing 1.53 N N
18 C10 C11 C C sing 1.51 N N
19 C11 C13 C C sing 1.4 N Y
20 C11 C12 C C doub 1.35 N Y
21 C13 N2 C N doub 1.31 N Y
22 C12 N1 C N sing 1.36 N Y
23 N2 N1 N N sing 1.4 N Y
24 N1 C14 N C sing 1.4 N N
25 N4 C19 N C doub 1.3 N N
26 N4 C18 N C sing 1.35 N N
27 C14 C18 C C doub 1.4 N Y
28 C14 N3 C N sing 1.32 N Y
29 C19 N5 C N sing 1.36 N N
30 C18 C17 C C sing 1.41 N Y
31 N3 C15 N C doub 1.32 N Y
32 N5 C20 N C sing 1.35 N N
33 C17 C20 C C sing 1.47 N N
34 C17 C16 C C doub 1.39 N Y
35 C15 C16 C C sing 1.38 N Y
36 C20 O C O doub 1.22 N N
37 C5 H1 C H sing 1.08 N N
38 C6 H2 C H sing 1.09 N N
39 C3 H3 C H sing 1.08 N N
40 C1 H4 C H sing 1.08 N N
41 C16 H5 C H sing 1.08 N N
42 C15 H6 C H sing 1.08 N N
43 N5 H7 N H sing 0.97 N N
44 C19 H8 C H sing 1.08 N N
45 C12 H9 C H sing 1.08 N N
46 C13 H10 C H sing 1.08 N N
47 C10 H11 C H sing 1.09 N N
48 C10 H12 C H sing 1.09 N N
49 C9 H13 C H sing 1.09 N N
50 C9 H14 C H sing 1.09 N N
51 C8 H16 C H sing 1.09 N N
52 C8 H17 C H sing 1.09 N N
53 C7 H18 C H sing 1.09 N N
54 C7 H19 C H sing 1.09 N N
55 C21 H20 C H sing 1.09 N N
56 C21 H21 C H sing 1.09 N N
57 C22 H22 C H sing 1.09 N N
58 C22 H23 C H sing 1.09 N N



5UJ : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
5UJ 5f3i Open in New Window Bound ligand 4 1
5UJ 5lw9 Open in New Window Bound ligand 1 1