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- ChemComp-D2Z: 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2Z
NameName: 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium

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Chemical information

Composition
Formula: C20H25N2O4 / Number of atoms: 51 / Formula weight: 357.424 / Formal charge: 1
Others

6fa1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FA1
History
Create componentDec 15, 2017
Initial releaseAug 22, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2COc3ccccc3O2
OpenEye OEToolkits 2.0.6C[NH+](C)CCOc1ccc(cc1)C(=O)NCC2COc3ccccc3O2

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SMILES CANONICAL

CACTVS 3.385C[NH+](C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3ccccc3O2
OpenEye OEToolkits 2.0.6C[NH+](C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3ccccc3O2

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InChI

InChI 1.03InChI=1S/C20H24N2O4/c1-22(2)11-12-24-16-9-7-15(8-10-16)20(23)21-13-17-14-25-18-5-3-4-6-19(18)26-17/h3-10,17H,11-14H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1

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InChIKey

InChI 1.03NBQTZYRRRDQNKE-QGZVFWFLSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium

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PDB entries

Showing all 1 items

PDB-6fa1:
Antibody derived (Abd-4) small molecule binding to KRAS.

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