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- ChemComp-D1W: 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: D1W
NameName: 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine

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Chemical information

Composition
Formula: C23H25N3O3 / Number of atoms: 54 / Formula weight: 391.463 / Formal charge: 0
Others

6fa4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D1W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FA4
History
Create componentDec 15, 2017
Initial releaseAug 22, 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 3.385COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCOc34
OpenEye OEToolkits 2.0.6CN(C)Cc1ccc(cc1)Nc2ccc(nc2OC)c3cccc4c3OCCO4

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SMILES CANONICAL

CACTVS 3.385COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCOc34
OpenEye OEToolkits 2.0.6CN(C)Cc1ccc(cc1)Nc2ccc(nc2OC)c3cccc4c3OCCO4

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InChI

InChI 1.03InChI=1S/C23H25N3O3/c1-26(2)15-16-7-9-17(10-8-16)24-20-12-11-19(25-23(20)27-3)18-5-4-6-21-22(18)29-14-13-28-21/h4-12,24H,13-15H2,1-3H3

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InChIKey

InChI 1.03MJHHFDJNRRCUOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine

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PDB entries

Showing all 1 items

PDB-6fa4:
Antibody derived (Abd-7) small molecule binding to KRAS.

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