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- ChemComp-B6V: (2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: B6V
NameName: (2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one

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Chemical information

Composition
Formula: C21H27N3O3 / Number of atoms: 54 / Formula weight: 369.457 / Formal charge: 0
Others

7xbb

Type: non-polymer / PDB classification: HETAIN / Three letter code: B6V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XBB
History
Create componentMar 25, 2022
Initial releaseJul 6, 2022
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 3.385CCN1C(=O)C2=C(O[C](C)(CC=NO)C[CH]2C=C(C)C)c3ccc(C)nc13
OpenEye OEToolkits 2.0.7CCN1c2c(ccc(n2)C)C3=C(C1=O)C(CC(O3)(C)CC=NO)C=C(C)C

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)C2=C(O[C@@](C)(C\C=N\O)C[C@H]2C=C(C)C)c3ccc(C)nc13
OpenEye OEToolkits 2.0.7CCN1c2c(ccc(n2)C)C3=C(C1=O)[C@@H](C[C@](O3)(C)C/C=N/O)C=C(C)C

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InChI

InChI 1.03InChI=1S/C21H27N3O3/c1-6-24-19-16(8-7-14(4)23-19)18-17(20(24)25)15(11-13(2)3)12-21(5,27-18)9-10-22-26/h7-8,10-11,15,26H,6,9,12H2,1-5H3/b22-10+/t15-,21+/m1/s1

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InChIKey

InChI 1.03OCPIZESELFHXDL-YGWMKSHTSA-N

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PDB entries

Showing all 1 items

PDB-7xbb:
Crystal structure of PDE4D catalytic domain complexed with compound 23a

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