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- ChemComp-SS7: 4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: SS7
NameName: 4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate

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Chemical information

Composition
Formula: C21H21NO5 / Number of atoms: 48 / Formula weight: 367.395 / Formal charge: 0
Others

4o7u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O7U
History
Create componentJan 7, 2014
Initial releaseDec 31, 2014
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 12.01O=C(Oc3cc(c(OCC(N2C(=O)c1ccccc1C2=O)C)c(c3)C)C)C
CACTVS 3.385C[CH](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1OCC(C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1OC[C@H](C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C

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InChI

InChI 1.03InChI=1S/C21H21NO5/c1-12-9-16(27-15(4)23)10-13(2)19(12)26-11-14(3)22-20(24)17-7-5-6-8-18(17)21(22)25/h5-10,14H,11H2,1-4H3/t14-/m0/s1

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InChIKey

InChI 1.03UICXIWCGDWFHDK-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate
OpenEye OEToolkits 1.7.6[4-[(2S)-2-[1,3-bis(oxidanylidene)isoindol-2-yl]propoxy]-3,5-dimethyl-phenyl] ethanoate

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PDB entries

Showing all 1 items

PDB-4o7u:
Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7

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