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- ChemComp-OWN: methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxalin... -

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Basic information

EntryDatabase: PDB chemical components / ID: OWN
NameName: methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate

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Chemical information

Composition
Formula: C17H20N2O3 / Number of atoms: 42 / Formula weight: 300.352 / Formal charge: 0
Others

6yl1

Type: non-polymer / PDB classification: HETAIN / Three letter code: OWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YL1
History
Create componentApr 6, 2020
Initial releaseJul 22, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COC(=O)c1ccc2N(CCN(CC3CC3)c2c1)C(=O)C=C
OpenEye OEToolkits 2.0.7COC(=O)c1ccc2c(c1)N(CCN2C(=O)C=C)CC3CC3

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc2N(CCN(CC3CC3)c2c1)C(=O)C=C
OpenEye OEToolkits 2.0.7COC(=O)c1ccc2c(c1)N(CCN2C(=O)C=C)CC3CC3

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InChI

InChI 1.03InChI=1S/C17H20N2O3/c1-3-16(20)19-9-8-18(11-12-4-5-12)15-10-13(17(21)22-2)6-7-14(15)19/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3

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InChIKey

InChI 1.03WUQPUFRQBUEDIV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yl1:
Cdk2(F80C) with Covalent Adduct TK37 at F80C

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