Chemical Components in the PDB

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4TS : Summary

Code

4TS

One-letter code

X

Molecule name

5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine

Formula

C21 H23 Cl N4 O2

Formal charge

0

Molecular weight

398.886 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCCOCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCCOCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)

IUPAC InChI key

CRGQDUYGPMHVEY-UHFFFAOYSA-N
4TS

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-05

Last modified at

2022-06-24

Status

Released

Obsoleted

Not Assigned



4TS : 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 C4 C C1 N Y N 0 3.097 1.645 -0.421
2 C5 C C2 N Y N 0 3.811 0.49 -0.112
3 C6 C C3 N Y N 0 5.023 0.624 0.591
4 N1 N N1 N Y N 0 5.437 1.839 0.93
5 N3 N N2 N Y N 0 3.579 2.82 -0.047
6 CAT C C4 N Y N 0 2.88 -1.752 0.458
7 CAS C C5 N Y N 0 2.411 -2.994 0.079
8 CLA CL CL1 N N N 0 1.872 -4.122 1.284
9 CAR C C6 N Y N 0 2.37 -3.342 -1.26
10 CAQ C C7 N Y N 0 2.798 -2.449 -2.226
11 CAP C C8 N Y N 0 3.268 -1.205 -1.858
12 CAG C C9 N Y N 0 3.307 -0.846 -0.512
13 NAH N N3 N N N 0 5.771 -0.492 0.923
14 C2 C C10 N Y N 0 4.724 2.91 0.614
15 NAI N N4 N N N 0 5.188 4.159 0.985
16 CAJ C C11 N N N 0 1.796 1.559 -1.177
17 CAK C C12 N N N 0 0.642 1.383 -0.188
18 OAL O O1 N N N 0 -0.579 1.205 -0.908
19 CAM C C13 N N N 0 -1.726 1.031 -0.074
20 CAN C C14 N N N 0 -2.969 0.85 -0.947
21 CAO C C15 N N N 0 -4.197 0.664 -0.053
22 OAV O O2 N N N 0 -5.359 0.495 -0.869
23 CAW C C16 N Y N 0 -6.543 0.316 -0.226
24 CAX C C17 N Y N 0 -7.71 0.147 -0.956
25 CAY C C18 N Y N 0 -8.913 -0.035 -0.301
26 CAZ C C19 N Y N 0 -8.953 -0.048 1.081
27 CBA C C20 N Y N 0 -7.791 0.122 1.811
28 CBB C C21 N Y N 0 -6.585 0.297 1.16
29 H1 H H1 N N N 0 2.912 -1.48 1.503
30 H2 H H2 N N N 0 2.003 -4.315 -1.552
31 H3 H H3 N N N 0 2.767 -2.727 -3.269
32 H4 H H4 N N N 0 3.602 -0.508 -2.613
33 H5 H H5 N N N 0 5.461 -1.376 0.672
34 H6 H H6 N N N 0 6.605 -0.39 1.408
35 H7 H H7 N N N 0 4.677 4.953 0.761
36 H8 H H8 N N N 0 6.025 4.242 1.469
37 H9 H H9 N N N 0 1.648 2.475 -1.75
38 H10 H H10 N N N 0 1.827 0.707 -1.856
39 H11 H H11 N N N 0 0.828 0.508 0.434
40 H12 H H12 N N N 0 0.566 2.268 0.443
41 H13 H H13 N N N 0 -1.589 0.148 0.551
42 H14 H H14 N N N 0 -1.851 1.909 0.56
43 H15 H H15 N N N 0 -3.106 1.733 -1.572
44 H16 H H16 N N N 0 -2.844 -0.028 -1.581
45 H17 H H17 N N N 0 -4.061 -0.219 0.572
46 H18 H H18 N N N 0 -4.322 1.542 0.58
47 H19 H H19 N N N 0 -7.679 0.157 -2.036
48 H20 H H20 N N N 0 -9.822 -0.167 -0.868
49 H21 H H21 N N N 0 -9.894 -0.19 1.592
50 H22 H H22 N N N 0 -7.825 0.112 2.89
51 H23 H H23 N N N 0 -5.678 0.43 1.73



4TS : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAZ CAY C C doub 1.38 N Y
2 CAZ CBA C C sing 1.38 N Y
3 CAY CAX C C sing 1.38 N Y
4 CBA CBB C C doub 1.38 N Y
5 CAQ CAP C C doub 1.38 N Y
6 CAQ CAR C C sing 1.38 N Y
7 CAP CAG C C sing 1.39 N Y
8 CAX CAW C C doub 1.39 N Y
9 CAR CAS C C doub 1.38 N Y
10 CBB CAW C C sing 1.39 N Y
11 CAW OAV C O sing 1.36 N N
12 CAJ C4 C C sing 1.51 N N
13 CAJ CAK C C sing 1.53 N N
14 CAG C5 C C sing 1.48 N N
15 CAG CAT C C doub 1.39 N Y
16 C4 C5 C C doub 1.39 N Y
17 C4 N3 C N sing 1.32 N Y
18 C5 C6 C C sing 1.41 N Y
19 N3 C2 N C doub 1.33 N Y
20 C6 NAH C N sing 1.38 N N
21 C6 N1 C N doub 1.33 N Y
22 CAS CAT C C sing 1.38 N Y
23 CAS CLA C CL sing 1.74 N N
24 C2 N1 C N sing 1.32 N Y
25 C2 NAI C N sing 1.38 N N
26 CAK OAL C O sing 1.43 N N
27 OAV CAO O C sing 1.43 N N
28 CAO CAN C C sing 1.53 N N
29 OAL CAM O C sing 1.43 N N
30 CAM CAN C C sing 1.53 N N
31 CAT H1 C H sing 1.08 N N
32 CAR H2 C H sing 1.08 N N
33 CAQ H3 C H sing 1.08 N N
34 CAP H4 C H sing 1.08 N N
35 NAH H5 N H sing 0.97 N N
36 NAH H6 N H sing 0.97 N N
37 NAI H7 N H sing 0.97 N N
38 NAI H8 N H sing 0.97 N N
39 CAJ H9 C H sing 1.09 N N
40 CAJ H10 C H sing 1.09 N N
41 CAK H11 C H sing 1.09 N N
42 CAK H12 C H sing 1.09 N N
43 CAM H13 C H sing 1.09 N N
44 CAM H14 C H sing 1.09 N N
45 CAN H15 C H sing 1.09 N N
46 CAN H16 C H sing 1.09 N N
47 CAO H17 C H sing 1.09 N N
48 CAO H18 C H sing 1.09 N N
49 CAX H19 C H sing 1.08 N N
50 CAY H20 C H sing 1.08 N N
51 CAZ H21 C H sing 1.08 N N
52 CBA H22 C H sing 1.08 N N
53 CBB H23 C H sing 1.08 N N



4TS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4TS 7fgy Open in New Window Bound ligand 4 1