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- ChemComp-2BW: (S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2BW
NameName: (S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid / Synonyms: CGP 35348

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Chemical information

Composition
Formula: C8H20NO4P / Number of atoms: 34 / Formula weight: 225.222 / Formal charge: 0
Others

4mr8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2BW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MR8
History
Create componentSep 19, 2013
Initial releaseDec 11, 2013
Modify synonymsJun 5, 2020
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=P(O)(CCCN)C(OCC)OCC
CACTVS 3.385CCOC(OCC)[P](O)(=O)CCCN
OpenEye OEToolkits 1.7.6CCOC(OCC)P(=O)(CCCN)O

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SMILES CANONICAL

CACTVS 3.385CCOC(OCC)[P](O)(=O)CCCN
OpenEye OEToolkits 1.7.6CCOC(OCC)P(=O)(CCCN)O

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InChI

InChI 1.03InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)

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InChIKey

InChI 1.03QIIVUOWTHWIXFO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid
OpenEye OEToolkits 1.7.63-azanylpropyl(diethoxymethyl)phosphinic acid

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PDB entries

Showing all 1 items

PDB-4mr8:
Crystal structure of the extracellular domain of human GABA(B) receptor bound to the antagonist CGP35348

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