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- ChemComp-EZZ: (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: EZZ
NameName: (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one

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Chemical information

Composition
Formula: C19H19N3O2 / Number of atoms: 43 / Formula weight: 321.373 / Formal charge: 0
Others

6gj6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GJ6
History
Create componentMay 16, 2018
Initial releaseJul 31, 2019
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 3.385CN(C)Cc1[nH]c2ccccc2c1[CH]3NC(=O)c4ccc(O)cc34
OpenEye OEToolkits 2.0.6CN(C)Cc1c(c2ccccc2[nH]1)C3c4cc(ccc4C(=O)N3)O

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1[nH]c2ccccc2c1[C@H]3NC(=O)c4ccc(O)cc34
OpenEye OEToolkits 2.0.6CN(C)Cc1c(c2ccccc2[nH]1)[C@@H]3c4cc(ccc4C(=O)N3)O

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InChI

InChI 1.03InChI=1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1

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InChIKey

InChI 1.03MPCMVISHWIWVIQ-SFHVURJKSA-N

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PDB entries

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