Chemical Components in the PDB

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CQ3 : Summary

Code

CQ3

One-letter code

X

Molecule name

N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide

Formula

C18 H22 Cl N5 O2

Formal charge

0

Molecular weight

375.853 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl
SMILES OpenEye OEToolkits 1.7.6 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl

IUPAC InChI

InChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)

IUPAC InChI key

JZDAKZQIQGCCGO-UHFFFAOYSA-N
CQ3

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-13

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



CQ3 : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 7.676 0.254 -1.051
2 N N N N N N 0 3.974 -0.066 -0.554
3 O O O N N N 0 5.765 -1.245 0.015
4 O1 O O1 N N N 0 -7.069 -1.001 -0.952
5 CL CL CL N N N 0 0.822 3.595 0.571
6 C1 C C1 N N N 0 6.227 0.716 -1.213
7 N1 N N1 N N N 0 1.442 0.662 0.393
8 C2 C C2 N N N 0 5.307 -0.269 -0.54
9 N2 N N2 N Y N 0 -2.539 1.561 0.271
10 C3 C C3 N Y N 0 3.112 -1.039 -0.034
11 N3 N N3 N Y N 0 -0.82 0.014 0.242
12 C4 C C4 N Y N 0 3.511 -2.366 0.019
13 N4 N N4 N N N 0 -3.034 -0.715 0.087
14 C5 C C5 N Y N 0 2.658 -3.325 0.533
15 C6 C C6 N Y N 0 1.405 -2.966 0.994
16 C7 C C7 N Y N 0 0.998 -1.646 0.945
17 C8 C C8 N Y N 0 1.85 -0.676 0.438
18 C9 C C9 N Y N 0 0.092 0.975 0.352
19 C10 C C10 N Y N 0 -0.33 2.305 0.427
20 C11 C C11 N Y N 0 -1.686 2.569 0.382
21 C12 C C12 N Y N 0 -2.11 0.31 0.203
22 C13 C C13 N N N 0 -4.466 -0.409 0.042
23 C14 C C14 N N N 0 -5.265 -1.621 0.531
24 C15 C C15 N N N 0 -6.76 -1.321 0.406
25 C16 C C16 N N N 0 -6.387 0.153 -1.449
26 C17 C C17 N N N 0 -4.876 -0.089 -1.399
27 H H H N N N 0 8.341 0.967 -1.538
28 HA H HA N N N 0 7.922 0.194 0.009
29 HB H HB N N N 0 7.798 -0.728 -1.509
30 HN H HN N N N 0 3.613 0.754 -0.925
31 H1 H H1 N N N 0 6.105 1.698 -0.756
32 H1A H H1A N N N 0 5.981 0.777 -2.274
33 HN1 H HN1 N N N 0 2.105 1.371 0.39
34 H4 H H4 N N N 0 4.489 -2.65 -0.341
35 HN4 H HN4 N N N 0 -2.733 -1.636 0.036
36 H5 H H5 N N N 0 2.971 -4.358 0.573
37 H6 H H6 N N N 0 0.743 -3.719 1.394
38 H7 H H7 N N N 0 0.019 -1.369 1.307
39 H11 H H11 N N N 0 -2.046 3.586 0.437
40 H13 H H13 N N N 0 -4.675 0.448 0.681
41 H14 H H14 N N N 0 -5.016 -2.491 -0.077
42 H14A H H14A N N N 0 -5.019 -1.822 1.574
43 H15 H H15 N N N 0 -7.016 -0.476 1.046
44 H15A H H15A N N N 0 -7.334 -2.195 0.712
45 H16 H H16 N N N 0 -6.691 0.339 -2.479
46 H16A H H16A N N N 0 -6.638 1.017 -0.834
47 H17 H H17 N N N 0 -4.353 0.806 -1.736
48 H17A H H17A N N N 0 -4.619 -0.928 -2.046



CQ3 : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.53 N N
2 N C2 N C sing 1.35 N N
3 N C3 N C sing 1.4 N N
4 O C2 O C doub 1.21 N N
5 CL C10 CL C sing 1.74 N N
6 C1 C2 C C sing 1.51 N N
7 N1 C8 N C sing 1.4 N N
8 N1 C9 N C sing 1.39 N N
9 O1 C15 O C sing 1.43 N N
10 O1 C16 O C sing 1.43 N N
11 N2 C11 N C doub 1.33 N Y
12 N2 C12 N C sing 1.32 N Y
13 C3 C4 C C doub 1.39 N Y
14 C3 C8 C C sing 1.4 N Y
15 N3 C9 N C sing 1.33 N Y
16 N3 C12 N C doub 1.32 N Y
17 C4 C5 C C sing 1.38 N Y
18 N4 C12 N C sing 1.38 N N
19 N4 C13 N C sing 1.47 N N
20 C5 C6 C C doub 1.38 N Y
21 C6 C7 C C sing 1.38 N Y
22 C7 C8 C C doub 1.39 N Y
23 C9 C10 C C doub 1.4 N Y
24 C10 C11 C C sing 1.38 N Y
25 C13 C14 C C sing 1.53 N N
26 C13 C17 C C sing 1.53 N N
27 C14 C15 C C sing 1.53 N N
28 C16 C17 C C sing 1.53 N N
29 C H C H sing 1.09 N N
30 C HA C H sing 1.09 N N
31 C HB C H sing 1.09 N N
32 N HN N H sing 0.97 N N
33 C1 H1 C H sing 1.09 N N
34 C1 H1A C H sing 1.09 N N
35 N1 HN1 N H sing 0.97 N N
36 C4 H4 C H sing 1.08 N N
37 N4 HN4 N H sing 0.97 N N
38 C5 H5 C H sing 1.08 N N
39 C6 H6 C H sing 1.08 N N
40 C7 H7 C H sing 1.08 N N
41 C11 H11 C H sing 1.08 N N
42 C13 H13 C H sing 1.09 N N
43 C14 H14 C H sing 1.09 N N
44 C14 H14A C H sing 1.09 N N
45 C15 H15 C H sing 1.09 N N
46 C15 H15A C H sing 1.09 N N
47 C16 H16 C H sing 1.09 N N
48 C16 H16A C H sing 1.09 N N
49 C17 H17 C H sing 1.09 N N
50 C17 H17A C H sing 1.09 N N



CQ3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CQ3 4zzo Open in New Window Bound ligand 1 1