ChemComp-S6E: (-)cis-chlordane

Basic information

• Entry: Database: PDB chemical components / ID: S6E
• Name: Name: (-)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

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 component	Nov 10, 2020
Initial release	Jan 13, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
• OpenEye OEToolkits 2.0.7: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: BIWJNBZANLAXMG-ISYKBROGSA-N

PDB entries

Showing all 1 items

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