Chemical Components in the PDB

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LSA : Summary

Code

LSA

One-letter code

X

Molecule name

1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE

Synonyms

SACCHARIN

Systematic names

ProgramVersionName
ACDLabs 10.04 1,2-benzisothiazol-3(2H)-one 1,1-dioxide
OpenEye OEToolkits 1.5.0 1,1-dioxo-1,2-benzothiazol-3-one

Formula

C7 H5 N O3 S

Formal charge

0

Molecular weight

183.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1ccccc1S(=O)(=O)N2
SMILES CACTVS 3.341 O=C1N[S](=O)(=O)c2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)NS2(=O)=O
Canonical SMILES CACTVS 3.341 O=C1N[S](=O)(=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)NS2(=O)=O

IUPAC InChI

InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

IUPAC InChI key

CVHZOJJKTDOEJC-UHFFFAOYSA-N
LSA

wwPDB Information

Atom count

17 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



LSA : Atoms of Molecule

Total Number of Atoms: 17
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.765 0.707 0.0
2 C2 C C2 N Y N 0 2.137 1.011 0.0
3 C3 C C3 N Y N 0 3.072 0.0010 0.0
4 C4 C C4 N Y N 0 2.684 -1.327 0.0
5 C5 C C5 N Y N 0 1.334 -1.645 0.0
6 C6 C C6 N Y N 0 0.402 -0.646 0.0
7 C7 C C7 N N N 0 -0.401 1.601 0.0
8 H2 H H2 N N N 0 2.459 2.042 0.0010
9 H3 H H3 N N N 0 4.123 0.249 0.0
10 H4 H H4 N N N 0 3.428 -2.111 0.0040
11 H5 H H5 N N N 0 1.021 -2.679 -0.0010
12 HN9 H HN9 N N N 0 -2.474 1.505 0.0010
13 N9 N N9 N N N 0 -1.621 1.044 0.0
14 O11 O O11 N N N 0 -1.807 -1.108 -1.256
15 O12 O O12 N N N 0 -1.807 -1.108 1.256
16 O8 O O8 N N N 0 -0.264 2.809 0.0
17 S10 S S10 N N N 0 -1.369 -0.609 0.0



LSA : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C5 C C doub 1.39 N Y
2 C4 C3 C C sing 1.38 N Y
3 C4 H4 C H sing 1.08 N N
4 C5 C6 C C sing 1.37 N Y
5 C5 H5 C H sing 1.08 N N
6 C6 S10 C S sing 1.77 N N
7 C6 C1 C C doub 1.4 N Y
8 C7 N9 C N sing 1.34 N N
9 C7 O8 C O doub 1.22 N N
10 C7 C1 C C sing 1.47 N N
11 C3 C2 C C doub 1.38 N Y
12 C3 H3 C H sing 1.08 N N
13 S10 N9 S N sing 1.67 N N
14 S10 O12 S O doub 1.42 N N
15 S10 O11 S O doub 1.42 N N
16 N9 HN9 N H sing 0.97 N N
17 C1 C2 C C sing 1.41 N Y
18 C2 H2 C H sing 1.08 N N



LSA : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
LSA 2q1b Open in New Window Bound ligand 1 1
LSA 2q38 Open in New Window Bound ligand 2 1
LSA 3srk Open in New Window Bound ligand 2 1
LSA 4n1o Open in New Window Bound ligand 5 1
LSA 4riv Open in New Window Bound ligand 2 1
LSA 5rsp Open in New Window Bound ligand 1 1
LSA 6fjj Open in New Window Bound ligand 1 1