Chemical Components in the PDB

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R2W : Summary

Code

R2W

One-letter code

X

Molecule name

4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea

Formula

C16 H19 N3 O3 S2

Formal charge

0

Molecular weight

365.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H19N3O3S2/c17-24(20,21)15-9-7-13(8-10-15)19-16(23)18-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H2,17,20,21)(H2,18,19,23)

IUPAC InChI key

UMQUYWSKTBKPEH-UHFFFAOYSA-N
R2W

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-26

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned



R2W : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -1.26 1.584 0.091
2 C7 C C1 N Y N 0 9.41 -1.279 -0.121
3 C8 C C2 N Y N 0 9.447 0.083 0.113
4 N2 N N2 N N N 0 -6.914 -1.591 -1.197
5 C9 C C3 N Y N 0 8.27 0.802 0.204
6 O1 O O1 N N N 0 -7.644 0.547 -0.205
7 C1 C C4 N N N 0 2.182 0.3 -0.039
8 C5 C C5 N Y N 0 7.017 -1.213 -0.167
9 C6 C C6 N Y N 0 8.196 -1.926 -0.263
10 C4 C C7 N Y N 0 7.051 0.155 0.062
11 C3 C C8 N N N 0 4.675 0.128 -0.004
12 C2 C C9 N N N 0 3.486 1.082 0.128
13 O2 O O2 N N N 0 -6.916 -1.343 1.259
14 S1 S S1 N N N 0 -6.791 -0.551 0.086
15 C13 C C10 N Y N 0 -5.147 0.083 0.087
16 C12 C C11 N Y N 0 -4.852 1.238 -0.614
17 C11 C C12 N Y N 0 -3.565 1.738 -0.615
18 C14 C C13 N Y N 0 -4.155 -0.572 0.794
19 C15 C C14 N Y N 0 -2.866 -0.077 0.797
20 C10 C C15 N Y N 0 -2.566 1.08 0.09
21 C C C16 N N N 0 -0.213 0.743 -0.025
22 S S S2 N N N 0 -0.481 -0.923 -0.317
23 N N N3 N N N 0 1.044 1.213 0.087
24 O O O3 N N N 0 5.893 0.859 0.153
25 H1 H H1 N N N 0 -1.109 2.538 0.172
26 H2 H H2 N N N 0 10.331 -1.838 -0.198
27 H3 H H3 N N N 0 10.396 0.586 0.223
28 H4 H H4 N N N 0 -7.194 -1.261 -2.064
29 H5 H H5 N N N 0 -6.705 -2.531 -1.081
30 H6 H H6 N N N 0 8.3 1.866 0.387
31 H7 H H7 N N N 0 2.164 -0.169 -1.023
32 H8 H H8 N N N 0 2.119 -0.469 0.731
33 H9 H H9 N N N 0 6.069 -1.719 -0.278
34 H10 H H10 N N N 0 8.17 -2.989 -0.45
35 H11 H H11 N N N 0 4.611 -0.641 0.766
36 H12 H H12 N N N 0 4.656 -0.341 -0.988
37 H13 H H13 N N N 0 3.55 1.851 -0.642
38 H14 H H14 N N N 0 3.505 1.551 1.112
39 H15 H H15 N N N 0 -5.63 1.749 -1.163
40 H16 H H16 N N N 0 -3.335 2.64 -1.163
41 H17 H H17 N N N 0 -4.389 -1.471 1.344
42 H18 H H18 N N N 0 -2.092 -0.589 1.35
43 H19 H H19 N N N 0 1.196 2.157 0.253



R2W : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N C N sing 1.46 N N
2 C1 C2 C C sing 1.53 N N
3 S C S C doub 1.71 N N
4 N C N C sing 1.35 N N
5 C N1 C N sing 1.35 N N
6 C2 C3 C C sing 1.53 N N
7 C9 C8 C C doub 1.38 N Y
8 C9 C4 C C sing 1.39 N Y
9 C8 C7 C C sing 1.38 N Y
10 N1 C10 N C sing 1.4 N N
11 O C4 O C sing 1.36 N N
12 O C3 O C sing 1.43 N N
13 C4 C5 C C doub 1.39 N Y
14 C10 C15 C C doub 1.39 N Y
15 C10 C11 C C sing 1.39 N Y
16 C7 C6 C C doub 1.38 N Y
17 C15 C14 C C sing 1.38 N Y
18 C11 C12 C C doub 1.38 N Y
19 C5 C6 C C sing 1.38 N Y
20 C14 C13 C C doub 1.38 N Y
21 C12 C13 C C sing 1.38 N Y
22 C13 S1 C S sing 1.76 N N
23 N2 S1 N S sing 1.66 N N
24 O2 S1 O S doub 1.42 N N
25 S1 O1 S O doub 1.42 N N
26 N1 H1 N H sing 0.97 N N
27 C7 H2 C H sing 1.08 N N
28 C8 H3 C H sing 1.08 N N
29 N2 H4 N H sing 0.97 N N
30 N2 H5 N H sing 0.97 N N
31 C9 H6 C H sing 1.08 N N
32 C1 H7 C H sing 1.09 N N
33 C1 H8 C H sing 1.09 N N
34 C5 H9 C H sing 1.08 N N
35 C6 H10 C H sing 1.08 N N
36 C3 H11 C H sing 1.09 N N
37 C3 H12 C H sing 1.09 N N
38 C2 H13 C H sing 1.09 N N
39 C2 H14 C H sing 1.09 N N
40 C12 H15 C H sing 1.08 N N
41 C11 H16 C H sing 1.08 N N
42 C14 H17 C H sing 1.08 N N
43 C15 H18 C H sing 1.08 N N
44 N H19 N H sing 0.97 N N



R2W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
R2W 7a6v Open in New Window Bound ligand 1 1