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- ChemComp-S68: endosulfan -

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Basic information

EntryDatabase: PDB chemical components / ID: S68
NameName: 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$l^{4}- ...Synonyms: 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methanobenzo[e][1,3,2]dioxathiepine 3-oxide; (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide

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Chemical information

Composition
Formula: C9H6Cl6O3S / Number of atoms: 25 / Formula weight: 406.925 / Formal charge: 0
Others

7axk

Type: non-polymer / PDB classification: HETAIN / Three letter code: S68 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AXK
History
Create componentNov 10, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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+

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InChIKey

InChI 1.03RDYMFSUJUZBWLH-BEJSPLBDSA-N

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PDB entries

Showing all 2 items

PDB-7axb:
Crystal structure of the hPXR-LBD in complex with endosulfan

PDB-7axk:
Crystal structure of the hPXR-LBD in complex with estradiol and endosulfan

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