Chemical Components in the PDB

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S68 : Summary

Code

S68

One-letter code

X

Molecule name

endosulfan

Synonyms

6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methanobenzo[e][1,3,2]dioxathiepine 3-oxide
(1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide

Formula

C9 H6 Cl6 O3 S

Formal charge

0

Molecular weight

406.925 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ClC1=C(Cl)[C]2(Cl)[CH]3CO[S](=O)OC[CH]3[C]1(Cl)C2(Cl)Cl
SMILES OpenEye OEToolkits 2.0.7 C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 ClC1=C(Cl)[C@]2(Cl)[C@@H]3CO[S@](=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

IUPAC InChI

InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19+

IUPAC InChI key

RDYMFSUJUZBWLH-BEJSPLBDSA-N
S68

wwPDB Information

Atom count

25 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-10

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned