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- ChemComp-BOQ: ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: BOQ
NameName: ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate

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Chemical information

Composition
Formula: C12H19NO3 / Number of atoms: 35 / Formula weight: 225.284 / Formal charge: 0
Others

6epp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BOQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EPP
History
Create componentOct 12, 2017
Initial releaseFeb 6, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 3.385CCOC(=O)c1cc(oc1CN)C(C)(C)C
OpenEye OEToolkits 2.0.6CCOC(=O)c1cc(oc1CN)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1cc(oc1CN)C(C)(C)C
OpenEye OEToolkits 2.0.6CCOC(=O)c1cc(oc1CN)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C12H19NO3/c1-5-15-11(14)8-6-10(12(2,3)4)16-9(8)7-13/h6H,5,7,13H2,1-4H3

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InChIKey

InChI 1.03JXCNRNVAFQVPDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate

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PDB entries

Showing all 1 items

PDB-6epp:
RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4

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