Chemical Components in the PDB

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5LR : Summary

Code

5LR

One-letter code

X

Molecule name

5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Formula

C22 H24 Cl N3 O2 S

Formal charge

0

Molecular weight

429.963 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
SMILES OpenEye OEToolkits 2.0.4 CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
Canonical SMILES OpenEye OEToolkits 2.0.4 CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25)

IUPAC InChI key

MAOQHBNJMHYTOS-UHFFFAOYSA-N
5LR

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-20

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned



5LR : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 3.297 -0.401 0.016
2 C7 C C2 N N N 0 0.963 -0.738 -0.061
3 C8 C C3 N N N 0 -1.453 -1.221 -0.114
4 C11 C C4 N N N 0 -5.444 0.243 0.636
5 C12 C C5 N Y N 0 -6.785 0.904 0.456
6 C15 C C6 N Y N 0 -9.229 2.182 0.19
7 C18 C C7 N N N 0 -7.529 -0.911 -1.127
8 C19 C C8 N N N 0 -6.331 -1.662 -0.545
9 O1 O O1 N N N 0 3.181 -2.388 1.676
10 S S S1 N N N 0 2.868 -2.102 0.32
11 O O O2 N N N 0 3.332 -2.866 -0.785
12 C3 C C9 N Y N 0 4.63 0.222 -0.023
13 C2 C C10 N Y N 0 4.973 1.082 -1.072
14 C1 C C11 N Y N 0 6.223 1.662 -1.102
15 C20 C C12 N Y N 0 5.558 -0.038 0.99
16 C21 C C13 N Y N 0 6.805 0.549 0.946
17 C C C14 N Y N 0 7.139 1.395 -0.098
18 CL CL CL1 N N N 0 8.711 2.129 -0.146
19 N2 N N1 N N N 0 1.204 -1.992 0.197
20 C5 C C15 N N N 0 2.087 0.171 -0.175
21 C6 C C16 N N N 0 1.919 1.639 -0.472
22 N N N2 N N N 0 -0.331 -0.286 -0.227
23 C9 C C17 N N N 0 -2.767 -0.47 -0.34
24 C10 C C18 N N N 0 -3.939 -1.446 -0.221
25 N1 N N3 N N N 0 -5.201 -0.726 -0.438
26 C13 C C19 N Y N 0 -7.757 0.367 -0.36
27 C14 C C20 N Y N 0 -8.98 1.007 -0.491
28 C16 C C21 N Y N 0 -8.253 2.723 1.007
29 C17 C C22 N Y N 0 -7.036 2.085 1.139
30 H1 H H1 N N N 0 -1.35 -2.006 -0.863
31 H2 H H2 N N N 0 -1.456 -1.667 0.881
32 H3 H H3 N N N 0 -4.663 1.003 0.617
33 H4 H H4 N N N 0 -5.421 -0.271 1.596
34 H5 H H5 N N N 0 -10.182 2.677 0.085
35 H6 H H6 N N N 0 -7.335 -0.675 -2.173
36 H7 H H7 N N N 0 -8.418 -1.538 -1.058
37 H8 H H8 N N N 0 -6.584 -2.045 0.443
38 H9 H H9 N N N 0 -6.062 -2.487 -1.204
39 H12 H H12 N N N 0 4.26 1.291 -1.855
40 H13 H H13 N N N 0 6.489 2.327 -1.911
41 H14 H H14 N N N 0 5.298 -0.697 1.805
42 H15 H H15 N N N 0 7.522 0.349 1.728
43 H17 H H17 N N N 0 1.906 1.792 -1.551
44 H18 H H18 N N N 0 0.98 1.991 -0.043
45 H19 H H19 N N N 0 2.749 2.195 -0.036
46 H20 H H20 N N N 0 -0.497 0.65 -0.419
47 H22 H H22 N N N 0 -2.871 0.314 0.41
48 H23 H H23 N N N 0 -2.764 -0.025 -1.334
49 H24 H H24 N N N 0 -3.836 -2.231 -0.971
50 H25 H H25 N N N 0 -3.942 -1.892 0.774
51 H27 H H27 N N N 0 -9.742 0.585 -1.129
52 H28 H H28 N N N 0 -8.443 3.642 1.541
53 H29 H H29 N N N 0 -6.275 2.508 1.778



5LR : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 S C S sing 1.78 N N
2 C4 C3 C C sing 1.47 N N
3 C4 C5 C C doub 1.35 N N
4 C7 N2 C N doub 1.3 N N
5 C7 C5 C C sing 1.45 N N
6 C7 N C N sing 1.38 N N
7 C8 N C N sing 1.46 N N
8 C8 C9 C C sing 1.53 N N
9 C11 C12 C C sing 1.51 N N
10 C11 N1 C N sing 1.47 N N
11 C12 C13 C C doub 1.38 N Y
12 C12 C17 C C sing 1.39 N Y
13 C15 C14 C C doub 1.38 N Y
14 C15 C16 C C sing 1.38 N Y
15 C18 C19 C C sing 1.53 N N
16 C18 C13 C C sing 1.51 N N
17 C19 N1 C N sing 1.47 N N
18 O1 S O S doub 1.42 N N
19 S O S O doub 1.42 N N
20 S N2 S N sing 1.67 N N
21 C3 C2 C C doub 1.4 N Y
22 C3 C20 C C sing 1.4 N Y
23 C2 C1 C C sing 1.38 N Y
24 C1 C C C doub 1.39 N Y
25 C20 C21 C C doub 1.38 N Y
26 C21 C C C sing 1.38 N Y
27 C CL C CL sing 1.74 N N
28 C5 C6 C C sing 1.51 N N
29 C9 C10 C C sing 1.53 N N
30 C10 N1 C N sing 1.47 N N
31 C13 C14 C C sing 1.39 N Y
32 C16 C17 C C doub 1.38 N Y
33 C8 H1 C H sing 1.09 N N
34 C8 H2 C H sing 1.09 N N
35 C11 H3 C H sing 1.09 N N
36 C11 H4 C H sing 1.09 N N
37 C15 H5 C H sing 1.08 N N
38 C18 H6 C H sing 1.09 N N
39 C18 H7 C H sing 1.09 N N
40 C19 H8 C H sing 1.09 N N
41 C19 H9 C H sing 1.09 N N
42 C2 H12 C H sing 1.08 N N
43 C1 H13 C H sing 1.08 N N
44 C20 H14 C H sing 1.08 N N
45 C21 H15 C H sing 1.08 N N
46 C6 H17 C H sing 1.09 N N
47 C6 H18 C H sing 1.09 N N
48 C6 H19 C H sing 1.09 N N
49 N H20 N H sing 0.97 N N
50 C9 H22 C H sing 1.09 N N
51 C9 H23 C H sing 1.09 N N
52 C10 H24 C H sing 1.09 N N
53 C10 H25 C H sing 1.09 N N
54 C14 H27 C H sing 1.08 N N
55 C16 H28 C H sing 1.08 N N
56 C17 H29 C H sing 1.08 N N



5LR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5LR 5ebv Open in New Window Bound ligand 1 1