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- ChemComp-Q5E: 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q5E
NameName: 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione
Synonyms: 6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-

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Chemical information

Composition
Formula: C15H13Cl6NO4 / Number of atoms: 39 / Formula weight: 483.986 / Formal charge: 0
Others

6z2c

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z2C
History
Create componentMay 18, 2020
Modify synonymsJun 5, 2020
Initial releaseMay 26, 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 3.385OC(=O)CCCCCN1C(=O)[CH]2[CH](C1=O)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
OpenEye OEToolkits 2.0.7C(CCC(=O)O)CCN1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl
OpenEye OEToolkits 2.0.7C(CCC(=O)O)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C15H13Cl6NO4/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(25)22(12(8)26)5-3-1-2-4-6(23)24/h7-8H,1-5H2,(H,23,24)/t7-,8+,13+,14-

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InChIKey

InChI 1.03JIUILXIUOXTHCP-ZPAAZFHLSA-N

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PDB entries

Showing all 1 items

PDB-6z2c:
Engineered lipocalin C3A5 in complex with a transition state analog

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