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- ChemComp-S6E: (-)cis-chlordane -

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Basic information

EntryDatabase: PDB chemical components / ID: S6E
NameName: (-)cis-chlordane
Synonyms: (1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene; (1S,2R,3aR,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene

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Chemical information

Composition
Formula: C10H6Cl8 / Number of atoms: 24 / Formula weight: 409.779 / Formal charge: 0
Others

7axi

Type: non-polymer / PDB classification: HETAIN / Three letter code: S6E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AXI
History
Create componentNov 10, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 3.385Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
OpenEye OEToolkits 2.0.7C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cl[C@@H]1C[C@@H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl
OpenEye OEToolkits 2.0.7C1[C@@H]2[C@H]([C@@H]([C@@H]1Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m1/s1

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InChIKey

InChI 1.03BIWJNBZANLAXMG-ISYKBROGSA-N

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PDB entries

Showing all 1 items

PDB-7axi:
Crystal structure of the hPXR-LBD in complex with estradiol and cis-chlordane

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