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- ChemComp-Z5Y: (2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)etho... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z5Y
NameName: (2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid

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Chemical information

Composition
Formula: C24H19Cl2FO3 / Number of atoms: 49 / Formula weight: 445.31 / Formal charge: 0
Others

7mew

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z5Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MEW
History
Create componentApr 8, 2021
Initial releaseOct 6, 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

ACDLabs 12.01Fc1c(Cl)ccc(Cl)c1C(C)Oc1cc2c(cc1)ccc(/C=C/C(=O)O)c2C1CC1
CACTVS 3.385C[CH](Oc1ccc2ccc(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(Cl)c4F
OpenEye OEToolkits 2.0.7CC(c1c(ccc(c1F)Cl)Cl)Oc2ccc3ccc(c(c3c2)C4CC4)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](Oc1ccc2ccc(\C=C\C(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(Cl)c4F
OpenEye OEToolkits 2.0.7C[C@@H](c1c(ccc(c1F)Cl)Cl)Oc2ccc3ccc(c(c3c2)C4CC4)/C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C24H19Cl2FO3/c1-13(22-19(25)9-10-20(26)24(22)27)30-17-8-6-14-2-3-16(7-11-21(28)29)23(15-4-5-15)18(14)12-17/h2-3,6-13,15H,4-5H2,1H3,(H,28,29)/b11-7+/t13-/m0/s1

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InChIKey

InChI 1.03JHFVJNXUDGWYLT-HJTPGIPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid
OpenEye OEToolkits 2.0.7(~{E})-3-[7-[(1~{S})-1-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]ethoxy]-1-cyclopropyl-naphthalen-2-yl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-7mew:
E. coli MsbA in complex with G247

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