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- ChemComp-GWV: ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline -

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Basic information

EntryDatabase: PDB chemical components / ID: GWV
NameName: ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline

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Chemical information

Composition
Formula: C12H20N2 / Number of atoms: 34 / Formula weight: 192.301 / Formal charge: 0
Others

5qie

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GWV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QIE
History
Create componentJun 1, 2018
Initial releaseJul 18, 2018
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 3.385CC(C)NCc1ccc(cc1)N(C)C
OpenEye OEToolkits 2.0.6CC(C)NCc1ccc(cc1)N(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)NCc1ccc(cc1)N(C)C
OpenEye OEToolkits 2.0.6CC(C)NCc1ccc(cc1)N(C)C

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InChI

InChI 1.03InChI=1S/C12H20N2/c1-10(2)13-9-11-5-7-12(8-6-11)14(3)4/h5-8,10,13H,9H2,1-4H3

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InChIKey

InChI 1.03NZXPKDJRJFKEIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline

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PDB entries

Showing all 3 items

PDB-5qie:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z2856434894

PDB-5rxm:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434894

PDB-5s2s:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434894

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