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- ChemComp-S65: heptachlor endo-epoxide -

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Basic information

EntryDatabase: PDB chemical components / ID: S65
NameName: heptachlor endo-epoxide
Synonyms: (1aR,1bR,5aS,6R,6aR)-2,3,4,5,6,7,7-heptachloro-1a,1b,5,5a,6,6a-hexahydro-2H-2,5-methanoindeno[1,2-b]oxirene

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Chemical information

Composition
Formula: C10H5Cl7O / Number of atoms: 23 / Formula weight: 389.317 / Formal charge: 0
Others

7axl

Type: non-polymer / PDB classification: HETAIN / Three letter code: S65 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AXL
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 3.385Cl[CH]1[CH]2O[CH]2[CH]3[CH]1[C]4(Cl)C(=C(Cl)[C]3(Cl)C4(Cl)Cl)Cl
OpenEye OEToolkits 2.0.7C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cl[C@H]1[C@@H]2O[C@@H]2[C@H]3[C@@H]1[C@@]4(Cl)C(=C(Cl)[C@]3(Cl)C4(Cl)Cl)Cl
OpenEye OEToolkits 2.0.7[C@@H]12[C@@H]([C@H]([C@H]3[C@@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4+,5-,8+,9-/m0/s1

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InChIKey

InChI 1.03ZXFXBSWRVIQKOD-WOBUKFROSA-N

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PDB entries

Showing all 1 items

PDB-7axl:
Crystal structure of the hPXR-LBD in complex with estradiol and heptachlor endo-epoxide

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