Chemical Components in the PDB

pdbe.org/chem
spacer

20J : Summary

Code

20J

One-letter code

X

Molecule name

7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
OpenEye OEToolkits 1.7.6 7-chloranyl-3-methyl-2H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

Formula

C8 H7 Cl N2 O2 S

Formal charge

0

Molecular weight

230.671 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2N=C(NS(=O)(=O)c2c1)C
SMILES CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1
SMILES OpenEye OEToolkits 1.7.6 CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl
Canonical SMILES CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl

IUPAC InChI

InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)

IUPAC InChI key

GDLBFKVLRPITMI-UHFFFAOYSA-N
20J

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-13

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned



20J : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 3.861 1.695 -0.041
2 C2 C C2 N N N 0 2.537 0.988 -0.172
3 N3 N N3 N N N 0 1.465 1.661 0.054
4 C4 C C4 N Y N 0 0.181 1.208 0.037
5 C5 C C5 N Y N 0 -0.889 2.106 0.049
6 C6 C C6 N Y N 0 -2.185 1.634 0.025
7 C7 C C7 N Y N 0 -2.439 0.273 -0.0050
8 C8 C C8 N Y N 0 -1.385 -0.629 -0.0030
9 C9 C C9 N Y N 0 -0.095 -0.164 0.025
10 S10 S S10 N N N 0 1.285 -1.271 0.061
11 O11 O O11 N N N 0 1.568 -1.537 1.428
12 O12 O O12 N N N 0 1.03 -2.284 -0.902
13 N13 N N13 N N N 0 2.542 -0.339 -0.532
14 CL1 CL CL1 N N N 0 -4.076 -0.304 -0.044
15 H1 H H1 N N N 0 3.693 2.733 0.243
16 H2 H H2 N N N 0 4.462 1.202 0.723
17 H3 H H3 N N N 0 4.387 1.66 -0.996
18 H4 H H4 N N N 0 -0.702 3.169 0.077
19 H5 H H5 N N N 0 -3.009 2.332 0.03
20 H6 H H6 N N N 0 -1.579 -1.691 -0.025
21 H7 H H7 N N N 0 3.237 -0.713 -1.096



20J : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 N13 C2 N C sing 1.37 N N
3 N13 S10 N S sing 1.67 N N
4 O12 S10 O S doub 1.42 N N
5 C2 N3 C N doub 1.29 N N
6 O11 S10 O S doub 1.42 N N
7 S10 C9 S C sing 1.77 N N
8 N3 C4 N C sing 1.36 N N
9 C9 C4 C C doub 1.4 N Y
10 C9 C8 C C sing 1.37 N Y
11 C4 C5 C C sing 1.4 N Y
12 C8 C7 C C doub 1.39 N Y
13 C5 C6 C C doub 1.38 N Y
14 C7 C6 C C sing 1.38 N Y
15 C7 CL1 C CL sing 1.74 N N
16 C1 H1 C H sing 1.09 N N
17 C1 H2 C H sing 1.09 N N
18 C1 H3 C H sing 1.09 N N
19 C5 H4 C H sing 1.08 N N
20 C6 H5 C H sing 1.08 N N
21 C8 H6 C H sing 1.08 N N
22 N13 H7 N H sing 0.97 N N



20J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
20J 4lv9 Open in New Window Bound ligand 4 1