Chemical Components in the PDB

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J8N : Summary

Code

J8N

One-letter code

X

Molecule name

4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide

Formula

C16 H17 Cl N2 O4 S2

Formal charge

0

Molecular weight

400.9 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Sc2cc(c(cc2C(=O)NCCCO)S(=O)(=O)N)Cl
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Sc2cc(c(cc2C(=O)NCCCO)S(=O)(=O)N)Cl

IUPAC InChI

InChI=1S/C16H17ClN2O4S2/c17-13-10-14(24-11-5-2-1-3-6-11)12(9-15(13)25(18,22)23)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,22,23)

IUPAC InChI key

BMTAXVGCZUSPJX-UHFFFAOYSA-N
J8N

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-11

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned



J8N : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N Y N 0 0.081 -1.92 0.033
2 C6 C C2 N Y N 0 1.398 -1.484 -0.013
3 C7 C C3 N Y N 0 1.685 -0.134 -0.069
4 C8 C C4 N Y N 0 0.653 0.797 -0.08
5 C9 C C5 N Y N 0 -0.68 0.357 -0.034
6 C10 C C6 N Y N 0 -0.954 -1.012 0.023
7 C13 C C7 N Y N 0 2.773 2.56 -0.028
8 C14 C C8 N Y N 0 3.385 2.541 1.219
9 N1 N N1 N N N 0 0.262 -4.307 -1.325
10 C15 C C9 N Y N 0 4.762 2.574 1.312
11 O3 O O1 N N N 0 0.557 -4.184 1.122
12 O20 O O2 N N N 0 -1.541 2.524 -0.093
13 C19 C C10 N N N 0 -1.783 1.334 -0.044
14 N21 N N2 N N N 0 -3.061 0.907 0.001
15 C22 C C11 N N N 0 -4.158 1.878 -0.01
16 C23 C C12 N N N 0 -5.496 1.138 0.047
17 C24 C C13 N N N 0 -6.641 2.152 0.037
18 O25 O O3 N N N 0 -7.89 1.46 0.09
19 S2 S S1 N N N 0 -0.268 -3.646 0.098
20 O4 O O4 N N N 0 -1.684 -3.77 0.095
21 CL1 CL CL1 N N N 0 2.691 -2.641 0.0
22 S12 S S2 N N N 0 1.016 2.52 -0.151
23 C18 C C14 N Y N 0 3.55 2.617 -1.179
24 C17 C C15 N Y N 0 4.927 2.654 -1.079
25 C16 C C16 N Y N 0 5.532 2.625 0.164
26 H1 H H1 N N N 0 2.712 0.198 -0.105
27 H2 H H2 N N N 0 -1.977 -1.358 0.059
28 H3 H H3 N N N 0 2.783 2.501 2.116
29 H4 H H4 N N N 0 0.16 -5.258 -1.486
30 H5 H H5 N N N 0 0.675 -3.743 -1.998
31 H6 H H6 N N N 0 5.238 2.559 2.281
32 H7 H H7 N N N 0 -3.254 -0.042 0.039
33 H8 H H8 N N N 0 -4.069 2.536 0.855
34 H9 H H9 N N N 0 -4.11 2.471 -0.923
35 H10 H H10 N N N 0 -5.584 0.48 -0.817
36 H11 H H11 N N N 0 -5.544 0.545 0.961
37 H12 H H12 N N N 0 -6.552 2.809 0.902
38 H13 H H13 N N N 0 -6.593 2.745 -0.876
39 H14 H H14 N N N 0 -8.663 2.042 0.087
40 H15 H H15 N N N 0 3.078 2.639 -2.149
41 H16 H H16 N N N 0 5.531 2.699 -1.972
42 H17 H H17 N N N 0 6.609 2.655 0.24



J8N : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 C6 CL C sing 1.74 N N
2 O4 S2 O S doub 1.42 N N
3 C6 C7 C C doub 1.38 N Y
4 C6 C5 C C sing 1.39 N Y
5 C7 C8 C C sing 1.39 N Y
6 O3 S2 O S doub 1.42 N N
7 S2 C5 S C sing 1.76 N N
8 S2 N1 S N sing 1.66 N N
9 C5 C10 C C doub 1.38 N Y
10 C8 S12 C S sing 1.76 N N
11 C8 C9 C C doub 1.4 N Y
12 S12 C13 S C sing 1.76 N N
13 C18 C17 C C doub 1.38 N Y
14 C18 C13 C C sing 1.39 N Y
15 C10 C9 C C sing 1.4 N Y
16 C17 C16 C C sing 1.38 N Y
17 C9 C19 C C sing 1.47 N N
18 C13 C14 C C doub 1.39 N Y
19 C16 C15 C C doub 1.38 N Y
20 C14 C15 C C sing 1.38 N Y
21 C19 N21 C N sing 1.35 N N
22 C19 O20 C O doub 1.22 N N
23 N21 C22 N C sing 1.47 N N
24 C22 C23 C C sing 1.53 N N
25 C23 C24 C C sing 1.53 N N
26 C24 O25 C O sing 1.43 N N
27 C7 H1 C H sing 1.08 N N
28 C10 H2 C H sing 1.08 N N
29 C14 H3 C H sing 1.08 N N
30 N1 H4 N H sing 0.97 N N
31 N1 H5 N H sing 0.97 N N
32 C15 H6 C H sing 1.08 N N
33 N21 H7 N H sing 0.97 N N
34 C22 H8 C H sing 1.09 N N
35 C22 H9 C H sing 1.09 N N
36 C23 H10 C H sing 1.09 N N
37 C23 H11 C H sing 1.09 N N
38 C24 H12 C H sing 1.09 N N
39 C24 H13 C H sing 1.09 N N
40 O25 H14 O H sing 0.97 N N
41 C18 H15 C H sing 1.08 N N
42 C17 H16 C H sing 1.08 N N
43 C16 H17 C H sing 1.08 N N



J8N : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
J8N 6qn5 Open in New Window Bound ligand 4 1
J8N 6qut Open in New Window Bound ligand 6 1